R. Paso and V.-M. Horneman, "High-resolution rotational absorption spectra of H216O, HD16O, and D216O between 110 and 500 cm−1," J. Opt. Soc. Am. B 12, 1813-1838 (1995)
Pure rotational spectra of 16O isotopic species of H2O, HDO, and D2O were measured with a high-resolution Fourier-transform spectrometer in order to obtain better calibration line positions for high-resolution spectroscopy. The number of assigned lines for HDO was ~380 and for H2O it was ~310 between 170 and 500 cm−1. For D2O, ~220 lines in the 110–420-cm−1 region were assigned. The calibration was performed with the highly accurate ν2 band of carbonyl sulfide.
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Absorption Peaks (in Reciprocal Centimeters) Assigned to the Pure Rotational Transitionsa of H216O Between 170 and 520 cm−1
J′
Ka′
Kc′
J″
Ka″
Kc″
Calc
Obs
O − C
Lit
O − L
4
3
2
3
2
1
170.36056
0.36056
8
1
7
7
2
6
173.28223
0.28212
4
2
2
3
1
3
173.50109
0.50106
9
0
9
8
1
8
176.00575
0.00575
9
1
9
8
0
8
176.14643
0.14627
4
3
1
3
2
2
177.54110
0.54103
11
7
4
11
6
5
177.85952
177.859389
−131
13
4
10
13
3
11
178.13167
178.132081
410
10
1
9
10
0
10
178.48588
178.485860
−20
0.48587
−10
7
7
0
7
6
1
178.61971
178.619658
−52
0.61983
−172
7
7
1
7
6
2
178.62440
178.624325
−75
10
7
3
10
6
4
178.90699
178.906829
−161
12
7
6
12
6
7
178.99932
178.999260
−60
8
7
1
8
6
2
179.04882
179.048776
−44
0.04874
36
8
7
2
8
6
3
179.07872
179.078630
−90
0.07982
−1190
10
2
9
10
1
10
179.08415
179.084081
−68
0.08424
−159
9
7
2
9
6
3
179.20490
179.204866
−33
0.20474
126
11
7
5
11
6
6
179.21534
179.215737
396
9
7
3
9
6
4
179.33792
179.337783
−136
10
7
4
10
6
5
179.37222
179.372227
7
0.37238
−153
11
4
7
10
5
6
180.28930
180.289346
45
0.28915
196
7
6
2
7
5
3
181.38923
-
8
2
7
7
1
6
181.38620
-
0.38626
5
3
2
5
0
5
183.46420
183.463595
−605
0.46411
−515
12
2
10
12
1
11
185.59085
185.591095
245
7
4
3
8
1
8
187.07450
187.074506
6
12
3
10
12
2
11
187.75578
187.755776
−3
0.75593
−154
5
3
3
4
2
2
188.18863
0.18867
9
1
8
8
2
7
193.47936
0.47937
10
0
10
9
1
9
194.32225
194.321374
−876
0.32229
−916
10
1
10
9
0
9
194.38154
0.38154
9
2
7
8
3
6
195.80559
0.80563
10
3
7
9
4
6
197.26463
197.265043
412
0.26473
313
9
2
8
8
1
7
197.49504
0.49514
11
1
10
11
0
11
197.73791
197.737883
−26
0.73804
−157
11
2
10
11
1
11
198.01840
198.018360
−40
0.0183
60
8
8
0
8
7
1
198.35284
198.352543
−296
8
8
1
8
7
2
198.35301
198.352543
−467
0.35279
−247
9
8
1
9
7
2
199.21714
199.217138
−1
0.21706
78
9
8
2
9
7
3
199.22154
199.221737
196
10
8
2
10
7
3
199.91561
199.915780
170
10
8
3
10
7
4
199.93859
199.938512
−78
11
8
3
11
7
4
200.35937
200.359436
65
12
8
5
12
7
6
200.71264
200.712291
−348
6
3
4
5
2
3
202.46807
0.46792
4
4
1
3
3
0
202.68922
0.68895
6
6
1
7
3
4
202.70138
4
4
0
3
3
1
202.91489
0.91477
13
2
11
13
1
12
204.57432
204.574188
−132
13
3
11
13
2
12
205.69061
205.690352
−258
5
3
2
4
2
3
208.44982
0.44974
15
6
9
14
7
8
208.54017
5
4
1
5
1
4
210.88377
210.883601
−168
0.88372
−119
11
0
11
10
1
10
212.56011
212.560245
135
0.55985
395
11
1
11
10
0
10
212.58537
212.585220
−150
0.58535
−130
10
1
9
9
2
8
212.63279
0.63284
4
4
0
4
1
3
212.63722
7
3
5
6
2
4
213.92088
0.9206
10
2
9
9
1
8
214.55451
0.55449
6
3
3
6
0
6
214.85240
214.852321
−78
0.85241
−89
6
4
2
6
1
5
214.87447
214.874424
−45
0.87455
−126
3
3
1
2
0
2
215.12859
215.128560
−24
0.12847
90
9
9
0
9
8
1
215.66435
215.664093
−257
9
9
1
9
8
2
215.66451
215.664093
−417
12
1
11
12
0
12
216.77187
216.771858
−11
0.77188
−22
12
2
11
12
1
12
216.90345
216.903343
−106
0.90344
−97
10
9
1
10
8
2
216.97076
216.971065
304
11
9
2
11
8
3
218.15555
218.155749
198
12
4
8
11
5
7
219.86785
219.867814
−35
5
2
3
4
1
4
221.67231
0.67228
10
2
8
9
3
7
221.73722
221.737182
−38
0.73736
−178
14
2
12
14
1
13
222.99856
222.998726
166
14
3
12
14
2
13
223.56951
223.569547
36
8
3
6
7
2
5
223.70613
0.70611
5
4
2
4
3
1
226.27197
0.27204
7
4
3
7
1
6
227.02313
227.022995
−135
0.02311
115
5
4
1
4
3
2
227.82440
0.82417
12
0
12
11
1
11
230.72683
230.726703
−127
0.72705
−347
12
1
12
11
0
11
230.73773
0.73776
11
1
10
10
2
9
231.21387
231.213306
−563
0.21388
−574
11
3
8
10
4
7
231.88732
231.887343
22
0.88752
−177
11
2
10
10
1
9
232.11789
232.117831
−58
0.11793
−99
11
10
1
11
9
2
232.40635
232.408292
1941
9
3
7
8
2
6
233.31967
233.320052
382
0.31965
402
13
1
12
13
0
13
235.64053
235.640502
−28
0.64063
−128
13
2
12
13
1
13
235.70238
235.702511
130
10
3
8
9
2
7
244.20682
244.206873
53
0.20672
153
11
2
9
10
3
8
244.53613
244.535995
−135
0.53634
−345
6
3
3
5
2
4
245.34021
0.34034
4
3
2
3
0
3
245.75526
0.75525
6
4
3
5
3
2
247.91277
0.91272
13
0
13
12
1
12
248.82236
248.822280
−79
0.82255
−270
13
1
13
12
0
12
248.82715
248.826994
−155
8
4
4
8
1
7
248.88518
248.885207
27
0.88522
−13
12
1
11
11
2
10
249.48030
249.480223
−77
0.48039
−167
12
2
11
11
1
10
249.90327
249.903090
−180
0.90333
−240
6
4
2
5
3
3
253.81209
0.81209
5
5
1
4
4
0
253.93887
0.93904
5
5
0
4
4
1
253.96859
0.96858
14
1
13
14
0
14
254.36892
254.368703
−216
14
2
13
14
1
14
254.39856
254.398276
−283
7
3
4
7
0
7
256.11307
256.113055
−15
0.11321
−155
11
3
9
10
2
8
257.10020
257.100056
−143
0.10029
−234
13
4
9
12
5
8
258.42033
258.420280
−49
12
3
9
11
4
8
262.83836
262.838200
−160
4
4
1
4
1
4
263.26942
263.269300
−120
0.26945
−150
12
2
10
11
3
9
265.13848
265.138678
198
0.13892
−242
7
4
4
6
3
3
266.19504
0.19519
14
0
14
13
1
13
266.84330
266.843933
632
0.84517
−1237
14
1
14
13
0
13
266.84550
266.843933
−1567
0.84517
−1237
13
1
12
12
2
11
267.55944
267.559409
−30
0.55966
−251
13
2
12
12
1
11
267.75766
267.757763
103
0.75806
−297
12
3
10
11
2
9
271.84252
271.842491
−28
0.84267
−179
15
1
14
15
0
15
272.96722
272.967448
227
15
2
14
15
1
15
272.98275
272.981831
−919
8
5
3
8
2
6
272.99993
272.999814
−115
0.00022
−406
9
5
4
9
2
7
275.37587
275.375875
4
0.37622
−345
6
2
4
5
1
5
276.14799
276.148070
80
0.14812
−50
7
5
2
7
2
5
277.42567
277.425599
−71
0.42581
−211
6
5
2
5
4
1
278.25755
0.25760
6
5
1
5
4
2
278.51828
0.51840
8
4
5
7
3
4
280.35195
0.35220
9
4
5
9
1
8
281.15585
281.155726
−123
0.15596
−234
5
3
3
4
0
4
281.91544
281.915370
−69
0.91559
−220
7
4
3
6
3
4
282.25849
0.25861
5
4
2
5
1
5
283.48900
283.488958
−41
0.48931
−352
13
2
11
12
3
10
284.37798
284.377868
−112
0.37813
−262
15
0
15
14
1
14
284.78615
284.786018
−132
0.78627
−252
14
1
13
13
2
12
285.50984
285.509625
−214
14
2
13
13
1
12
285.60353
285.603384
−145
0.60369
−306
6
5
1
6
2
4
285.85929
285.859148
−141
10
5
5
10
2
8
286.73700
286.736808
−192
13
3
11
12
2
10
287.85742
287.857071
−348
7
3
4
6
2
5
289.44525
0.44545
13
3
10
12
4
9
289.77198
289.771941
−38
9
4
6
8
3
5
290.72727
290.726562
−707
0.72747
−908
5
5
0
5
2
3
295.56570
295.565598
−101
10
4
7
9
3
6
298.41700
298.416795
−204
0.41714
−345
7
5
3
6
4
2
301.86651
0.86679
16
0
16
15
1
15
302.64330
302.644396
1095
16
1
16
15
0
15
302.64380
302.644396
596
14
2
12
13
3
11
302.81779
302.817944
154
6
6
1
5
5
0
302.98169
0.98285
6
6
0
5
5
1
302.98535
0.98285
7
5
2
6
4
3
303.11069
0.11093
15
1
14
14
2
13
303.35481
303.354817
7
15
2
14
14
1
13
303.40096
303.399695
−1264
14
3
12
13
2
11
304.59872
304.598655
−65
11
4
8
10
3
7
304.88014
304.880125
−14
0.88055
−425
8
3
5
8
0
8
306.09403
306.093967
−62
11
5
6
11
2
9
308.33093
308.330956
25
6
4
3
6
1
6
309.47252
309.472420
−99
12
4
9
11
3
8
311.72806
311.727960
−100
0.72853
−570
4
4
1
3
1
2
314.74201
314.741830
−180
0.74240
−570
8
4
4
7
3
5
315.08127
0.08156
13
4
10
12
3
9
320.32826
320.328605
344
17
0
17
16
1
16
320.41750
320.413529
−3971
17
1
17
16
0
16
320.41770
320.413529
−4171
15
2
13
14
3
12
320.79053
320.790779
248
16
2
15
15
1
14
321.12514
321.124843
−296
15
3
13
14
2
12
321.68905
321.689901
851
10
4
6
10
1
9
323.43488
323.434882
1
6
3
4
5
0
5
323.63083
0.63147
8
5
4
7
4
3
323.92961
0.92876
5
5
1
5
2
4
325.86439
325.864255
−135
7
6
2
6
5
1
327.55714
0.55790
7
6
1
6
5
2
327.59581
0.59558
8
5
3
7
4
4
328.16769
328.167370
−319
0.16808
−710
11
6
5
11
3
8
330.82297
330.822857
−112
15
3
12
14
4
11
334.15528
334.155200
−80
5
4
2
4
1
3
334.61745
334.617325
−125
0.61796
−635
7
2
5
6
1
6
335.15754
335.157884
344
0.15772
164
6
5
2
6
2
5
335.68740
335.687340
−60
10
6
4
10
3
7
337.31228
337.312355
75
17
1
16
16
2
15
338.75616
338.754812
−1348
16
3
14
15
2
13
338.93887
338.938371
−498
8
3
5
7
2
6
340.54953
340.548981
−548
0.55021
−1229
7
4
4
7
1
7
341.26480
341.264722
−77
9
5
5
8
4
4
343.20536
343.204987
−372
0.20590
−913
4
4
0
3
1
3
345.85580
345.855710
−90
9
6
3
9
3
6
348.46394
348.463912
−27
7
7
1
6
6
0
349.75583
0.75583
7
7
0
6
6
1
349.75629
0.75583
7
5
3
7
2
6
350.03856
350.038435
−125
0.0374
1035
8
6
3
7
5
2
351.77602
351.775832
−188
0.7772
−1368
8
6
2
7
5
3
351.99526
351.994838
−421
0.9950
−162
9
4
5
8
3
6
354.11948
354.117997
−1483
0.1205
−2503
9
5
4
8
4
5
354.58886
354.588672
−188
0.5897
−1028
6
4
3
5
1
4
357.26737
357.266727
−643
0.2679
−1173
10
5
6
9
4
5
358.48350
358.482901
−598
0.4840
−1099
8
6
2
8
3
5
361.48429
361.484196
−93
9
3
6
9
0
9
362.75076
362.750706
−54
0.7503
406
11
5
7
10
4
6
369.33194
369.331750
−189
0.3338
−2050
8
5
4
8
2
7
369.56654
369.566500
−39
0.5663
200
7
3
5
6
0
6
369.99781
369.997374
−436
0.9978
−426
7
6
1
7
3
4
373.83796
373.837850
−110
0.8371
750
11
4
7
11
1
10
374.16027
374.160246
−24
8
7
2
7
6
1
374.49567
0.4982
8
7
1
7
6
2
374.50095
0.4982
9
6
4
8
5
3
375.33393
375.333601
−329
0.3353
−1699
9
6
3
8
5
4
376.21634
376.215706
−633
0.2160
−294
12
5
8
11
4
7
376.36470
376.364595
−105
0.3651
−505
8
4
5
8
1
8
378.54590
378.545822
−78
0.5460
−178
13
5
9
12
4
8
380.87703
380.876923
−107
6
6
0
6
3
3
383.50953
383.509347
−182
10
5
5
9
4
6
383.82062
383.820385
−235
0.8210
−615
14
5
10
13
4
9
384.45199
384.451750
−240
7
4
4
6
1
5
384.83819
384.837863
−326
0.8388
−937
5
4
1
4
1
4
385.50292
385.502644
−276
0.5043
−1656
8
8
1
7
7
0
394.22897
394.228144
−826
0.2295
−1356
8
8
0
7
7
1
394.22939
394.228144
−1246
0.2295
−1356
9
5
5
9
2
8
394.59550
394.595327
−173
6
6
1
6
3
4
396.07932
396.079217
−102
8
2
6
7
1
7
396.43256
396.432206
−354
0.4356
−3394
9
3
6
8
2
7
397.31894
397.318905
−35
0.3201
−1195
10
6
5
9
5
4
397.67574
397.675165
−575
0.6752
−35
9
7
3
8
6
2
398.94149
398.941192
−297
0.9663
−25108
9
7
2
8
6
3
398.97649
398.976069
−421
0.9663
9769
7
6
2
7
3
5
399.49555
399.495512
−37
10
4
6
9
3
7
400.22174
400.221654
−86
0.2225
−846
10
6
4
9
5
5
400.48094
400.480847
−92
0.4823
−1453
8
6
3
8
3
6
405.49556
405.495494
−66
0.4969
−1406
7
7
1
8
2
6
411.90256
411.903281
720
9
6
4
9
3
7
415.01419
415.014144
−45
5
5
0
5
0
5
416.72846
416.728302
−157
11
5
6
10
4
7
417.65926
417.659204
−56
0.6599
−696
11
6
6
10
5
5
417.89224
417.892201
−39
0.8934
−1199
8
4
5
7
1
6
418.49453
418.493953
−577
0.4949
−947
9
8
1
8
7
2
419.11491
419.114463
−447
0.1137
763
9
8
2
8
7
1
419.11421
419.114463
253
0.1137
763
8
3
6
7
0
7
419.87242
419.872046
−373
0.8737
−1654
9
4
6
9
1
9
420.67487
420.674851
−19
0.6750
−149
10
7
4
9
6
3
422.96227
422.962047
−223
0.9630
−953
10
7
3
9
6
4
423.12331
423.123105
−204
0.1245
−1395
10
3
7
10
0
10
423.61725
423.617288
37
10
5
6
10
2
9
425.08484
425.084807
−32
0.0867
−1893
11
6
5
10
5
6
425.32752
425.327390
−130
0.3282
−810
5
5
1
4
2
2
426.29358
426.293468
−112
0.2944
−932
10
6
5
10
3
8
428.84479
428.844763
−26
6
4
2
5
1
5
431.15478
431.154675
−105
0.1552
−525
12
6
7
11
5
6
434.80516
434.805015
−144
0.8044
615
9
9
1
8
8
0
436.42588
436.426225
345
0.4261
125
9
9
0
8
8
1
436.42625
436.426225
−25
0.4261
125
5
5
0
4
2
3
441.71408
441.713984
−96
0.7142
−216
6
5
1
6
0
6
441.93622
441.936062
−157
6
5
2
5
2
3
442.08816
442.087990
−170
0.0884
−410
10
8
3
9
7
2
443.69596
443.695749
−211
0.6975
−1751
10
8
2
9
7
3
443.70100
443.701063
62
0.6975
3563
11
7
5
10
6
4
446.35129
446.351178
−112
0.3526
−1422
11
7
4
10
6
5
446.93282
446.932613
−206
0.9314
1213
13
6
8
12
5
7
447.41443
447.414537
107
0.4128
1737
9
7
2
9
4
5
450.35257
450.352531
−39
12
6
6
11
5
7
451.71728
451.716992
−288
0.7177
−708
11
4
7
10
3
8
452.87987
452.879804
−66
0.8800
−196
14
6
9
13
5
8
455.50229
455.501169
−1121
7
5
3
6
2
4
456.87330
456.873150
−149
0.8739
−750
12
5
7
11
4
8
457.65578
457.655410
−369
0.6574
−1990
9
2
7
8
1
8
457.75889
457.758797
−92
0.7606
−1803
10
3
7
9
2
8
457.76416
457.763553
−607
0.7606
2953
9
4
6
8
1
7
457.99457
457.994434
−135
0.9944
34
10
9
2
9
8
1
461.45006
461.449844
−216
0.4496
244
10
9
1
9
8
2
461.45022
461.449844
−376
0.4496
244
7
7
0
7
4
3
463.57712
463.577201
81
10
4
7
10
1
10
466.78622
466.786037
−182
0.7856
437
11
8
4
10
7
3
467.89249
467.892571
80
0.9134
−20829
11
8
3
10
7
4
467.91997
467.919813
−157
0.9134
6413
8
7
2
8
4
5
467.98168
467.981360
−319
12
7
6
11
6
5
468.75345
468.753434
−15
0.7539
−466
12
7
5
11
6
6
470.50699
470.506863
−126
0.5071
−237
9
3
7
8
0
8
472.16770
472.167404
−296
0.1671
304
6
5
1
5
2
4
472.42403
472.423838
−192
0.4246
−762
8
5
4
7
2
5
472.75694
472.756733
−206
0.7567
33
10
7
4
10
4
7
473.00921
473.008949
−261
7
5
2
7
0
7
473.59196
473.591918
−41
10
10
1
9
9
0
476.41976
476.419232
−527
0.4206
−1368
10
10
0
9
9
1
476.41976
476.419232
−527
0.4206
−1368
13
6
7
12
5
8
481.04249
481.042370
−119
0.0440
−1630
7
4
3
6
1
6
483.98487
483.984582
−288
0.9849
−318
11
3
8
11
0
11
486.11343
486.113349
−80
11
9
3
10
8
2
486.13635
486.136839
489
0.1368
39
13
7
7
12
6
6
489.57306
489.573261
201
12
8
5
11
7
4
491.60657
491.606419
−150
0.6079
−1481
12
8
4
11
7
5
491.71115
491.715614
4464
0.7153
314
9
5
5
8
2
6
492.06924
492.068973
−266
0.0696
−627
13
7
6
12
6
7
494.14093
494.140834
−96
0.1422
−1366
11
10
2
10
9
1
501.57204
501.572319
278
0.5736
−1281
10
4
7
9
1
8
502.25658
502.256270
−310
0.2568
−530
13
5
8
12
4
9
504.38305
504.383054
3
0.3847
−1646
7
5
2
6
2
5
506.92414
506.923871
−269
0.9244
−529
14
7
8
13
6
7
507.92245
507.921879
−571
0.8984
23479
12
9
4
11
8
3
510.42479
510.424678
−112
0.4257
−1022
12
9
3
11
8
4
510.42957
510.429872
301
0.4257
4172
12
4
8
11
3
9
510.58411
510.584066
−44
0.5853
−1234
11
11
1
10
10
0
514.30482
514.304527
−292
0.3032
1327
11
11
0
10
10
1
514.30482
514.304527
−292
0.3032
1327
13
8
5
12
7
6
515.06214
515.062189
48
0.0633
−1111
10
5
6
9
2
7
516.79739
516.797109
−280
0.7970
109
10
2
8
9
1
9
517.75849
517.758393
−97
0.7581
293
11
3
8
10
2
9
519.58939
519.589167
−223
0.5893
−133
13
7
6
12
6
7
494.14093
494.140834
−96
0.1422
−1366
11
10
2
10
9
1
501.57204
501.572319
278
0.5736
−1281
10
4
7
9
1
8
502.25658
502.256270
−310
0.2568
−530
13
5
8
12
4
9
504.38305
504.383054
3
0.3847
−1646
7
5
2
6
2
5
506.92414
506.923871
−269
0.9244
−529
14
7
8
13
6
7
507.92245
507.921879
−571
0.8984
23479
12
9
4
11
8
3
510.42479
510.424678
−112
0.4257
−1022
12
9
3
11
8
4
510.42957
510.429872
301
0.4257
4172
12
4
8
11
3
9
510.58411
510.584066
−44
0.5853
−1234
11
11
1
10
10
0
514.30482
514.304527
−292
0.3032
1327
11
11
0
10
10
1
514.30482
514.304527
−292
0.3032
1327
13
8
5
12
7
6
515.06214
515.062189
48
0.0633
−1111
10
5
6
9
2
7
516.79739
516.797109
−280
0.7970
109
10
2
8
9
1
9
517.75849
517.758393
−97
0.7581
293
11
3
8
10
2
9
519.58939
519.589167
−223
0.5893
−133
The first six columns give the assignment of the transition. Calc is the value of the transition (in reciprocal centimeters) calculated from the energy levels given by Toth.7–9 Obs. stands for the observed peak position. The observed value is missing if the line was too strong in the spectrum. O − C represents the difference (observed − calculated) × 106 cm. Lit stands for the decimal part of the observed values obtained by Johns3 and those above 350 cm−1 obtained by Kauppinen et al.2 The last column, O − L, gives the difference (observed − literature3 values) × 106 cm.
Table 2
Absorption Peaks (in Reciprocal Centimeters) Assigned to the Pure Rotational Transitionsa of HDO Between 170 and 520 cm−1
J′
Ka′
Kc′
J″
Ka″
Kc″
Calc
Obs
O − C
Lit
O − L
11
6
6
10
6
5
170.61147
170.611371
−99
11
6
5
10
6
4
170.63544
170.635285
−154
12
1
11
11
2
10
170.90460
170.904568
−31
14
1
13
14
0
14
171.15902
171.159006
−13
14
2
13
14
1
14
171.60530
171.605134
−166
11
5
7
10
5
6
171.77234
171.772249
−91
11
4
8
10
4
7
172.17403
172.173801
−228
13
0
13
12
1
12
172.20187
172.201855
−15
13
1
13
12
1
12
172.22580
172.225641
−158
11
5
6
10
5
5
172.23081
172.230733
−77
13
0
13
12
0
12
172.24960
172.249546
−53
13
1
13
12
0
12
172.27353
172.273382
−147
0.2735*
−118
12
2
11
11
2
10
172.41288
172.412867
−12
7
3
5
6
2
4
173.35572
0.35573
12
1
11
11
1
10
173.55471
173.554692
−18
3
3
1
2
1
2
174.89684
174.896816
−21
12
2
11
11
1
10
175.06299
175.062957
−33
6
3
3
5
2
4
176.02710
0.02707
11
4
7
10
4
6
176.47909
176.478897
−193
11
2
9
10
2
8
176.84111
176.841007
−102
6
2
4
5
1
5
177.68416
0.68412
14
3
11
13
4
10
178.30603
178.306256
225
7
3
4
7
0
7
178.80060
178.800540
−59
8
3
6
7
2
5
181.49692
0.49704
6
2
4
5
0
5
181.60292
181.602891
−29
11
3
8
10
3
7
182.18618
182.185942
−237
12
3
10
11
3
9
182.61029
182.610258
−32
13
1
12
12
2
11
184.28104
184.280985
−55
15
1
14
15
0
15
184.29663
184.294765
−1864
13
7
6
13
6
7
184.45760
184.457124
−476
15
2
14
15
1
15
184.53804
184.535721
−2318
5
4
2
4
3
1
184.56517
0.56522
13
7
7
13
6
8
184.70408
184.704186
105
14
0
14
13
1
13
184.75837
184.758403
32
14
1
14
13
1
13
184.77013
5
4
1
4
3
2
184.77162
0.77164
14
0
14
13
0
13
184.78230
184.782121
−179
14
1
14
13
0
13
184.79406
184.794079
19
12
7
5
11
7
4
185.03362
185.033926
305
13
2
12
12
2
11
185.11944
185.119445
5
13
2
11
12
3
10
185.61195
185.611838
−112
13
1
12
12
1
11
185.78932
185.789326
5
12
7
5
12
6
6
185.99095
185.991027
77
12
7
6
12
6
7
186.08685
186.086828
−22
12
6
7
11
6
6
186.22395
186.223683
−267
12
6
6
11
6
5
186.28873
186.288666
−63
13
2
12
12
1
11
186.62772
186.627736
15
3
3
1
2
0
2
186.85061
186.850576
−33
11
7
4
11
6
5
187.24606
187.245874
−186
11
7
5
11
6
6
187.27929
187.279179
−111
12
4
9
11
4
8
187.39134
187.391259
−81
12
5
8
11
5
7
187.50165
187.501286
−364
9
3
7
8
2
6
188.27888
0.27887
10
7
3
10
6
4
188.27973
10
7
4
10
6
5
188.28992
188.289756
−163
12
5
7
11
5
6
188.48017
188.479855
−315
9
7
2
9
6
3
189.13283
189.132318
−512
0.13337
−1052
9
7
3
9
6
4
189.13535
189.134826
−524
0.13337
1456
12
2
10
11
2
9
189.52522
189.525313
93
8
7
1
8
6
2
189.83250
189.832894
394
0.83304
−146
8
7
2
8
6
3
189.83302
189.832894
−126
0.83304
−146
7
7
0
7
6
1
190.40358
190.403542
−38
0.40376
−218
7
7
1
7
6
2
190.40362
190.403542
−78
0.40376
−218
5
3
2
4
1
3
191.42645
191.426308
−146
10
3
8
9
2
7
194.14937
194.149067
−303
0.1478*
1267
12
4
8
11
4
7
194.20495
194.204960
10
4
3
2
3
1
3
195.09638
195.096246
−128
13
2
11
12
3
10
196.12387
196.123735
−135
7
3
4
6
2
5
197.08652
197.086608
88
0.08669
−82
14
1
13
13
2
12
197.24882
197.248824
4
15
0
15
14
1
14
197.26436
197.265043
682
15
1
15
14
1
14
197.26960
197.271840
2240
15
0
15
14
0
14
197.27612
197.277822
1701
15
1
15
14
0
14
197.28136
197.283684
2323
16
1
15
16
0
16
197.30243
197.301972
−457
16
2
15
16
1
16
197.43134
197.430792
−548
14
2
13
13
2
12
197.70686
197.706772
−88
14
1
13
13
1
12
198.08722
198.087273
53
12
3
9
11
3
8
198.37088
198.370955
75
14
2
13
13
1
12
198.54526
198.545201
−59
8
3
5
8
0
8
199.27960
199.279472
−127
6
4
3
5
3
2
199.48077
0.48090
11
3
9
10
2
8
199.65929
199.659217
−72
0.6600*
−783
6
4
2
5
3
3
200.30471
0.30477
13
2
11
12
2
10
201.51520
201.515018
−181
13
6
8
12
6
7
201.83926
201.839305
45
13
6
7
12
6
6
201.99814
201.998283
142
13
4
10
12
4
9
202.26657
202.266553
−17
15
3
12
14
4
11
202.29521
202.296240
1030
14
2
12
13
2
11
202.65265
202.653008
358
13
5
9
12
5
8
203.13929
203.139258
−31
4
3
2
3
0
3
204.15704
204.156918
−117
6
3
3
5
1
4
204.42741
204.427283
−127
13
5
8
12
5
7
205.04004
205.039933
−107
12
3
10
11
2
9
205.42847
205.428472
1
14
3
12
13
2
11
209.29378
209.293693
−87
7
4
3
7
1
6
209.69243
209.692278
−152
16
0
16
15
1
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3
9
10
0
10
395.57988
395.579721
−158
13
3
10
12
2
11
397.16337
397.163183
−186
12
8
5
11
7
4
397.67531
397.675165
−145
5
5
0
4
2
3
398.92689
398.926871
−18
14
7
8
13
6
7
400.30495
400.318005
13055
14
7
7
13
6
8
400.59591
400.608395
12485
9
6
4
9
3
7
403.06962
403.069495
−124
8
6
3
8
3
6
403.38295
403.382923
−26
10
6
5
10
3
8
403.65697
403.656959
−11
8
4
4
7
1
7
404.94761
404.947384
−225
6
5
2
5
2
3
405.17179
405.171657
−133
11
6
6
11
3
9
405.55196
405.551906
−54
11
9
3
10
8
2
407.57096
407.570291
−669
13
8
6
12
7
5
411.89854
411.899669
1128
13
8
5
12
7
6
411.90180
411.903281
1481
7
5
3
6
2
4
414.45766
414.457441
−218
12
2
10
11
1
11
415.09295
415.093031
81
6
5
1
5
2
4
415.53128
415.531138
−141
15
4
11
14
3
12
416.52112
416.521595
474
12
4
9
11
1
10
419.35535
419.355196
−154
0.3579*
−2704
8
5
4
7
2
5
422.40892
422.408758
−162
9
5
5
8
2
6
429.69635
429.696105
−245
12
3
10
11
0
11
431.09115
431.091106
−44
7
5
2
6
2
5
433.13809
433.137928
−161
10
5
6
9
2
7
437.15039
437.150251
−138
9
4
5
8
1
8
438.42846
438.428280
−180
14
3
11
13
2
12
439.74552
439.745573
52
11
5
7
10
2
8
445.71617
445.716131
−38
13
4
10
12
1
11
448.06721
448.067019
−190
8
5
3
7
2
6
452.13480
452.134661
−138
12
5
8
11
2
9
456.37671
456.376454
−255
13
2
11
12
1
12
456.96969
456.969504
−186
13
2
11
12
0
12
467.52934
467.529151
−188
13
5
9
12
2
10
469.99078
469.990371
−408
9
5
4
8
2
7
472.94007
472.939870
−200
10
4
6
9
1
9
475.96882
475.968671
−149
14
4
11
13
1
12
479.02462
479.023971
−649
15
3
12
14
2
13
482.77457
482.775098
528
14
5
10
13
2
11
487.09084
487.090308
−532
10
5
5
9
2
8
495.99186
495.991708
−151
14
2
12
13
1
13
497.90846
497.908570
110
14
3
12
13
0
13
504.57352
504.573368
−151
10
7
4
9
5
5
504.95523
504.953380
−1849
7
6
2
6
3
3
511.46438
511.464384
3
15
4
12
14
1
13
511.73853
511.738539
8
7
6
1
6
3
4
513.61348
513.613470
−9
11
4
7
10
1
10
518.12203
518.121625
−405
See the footnote of Table 1 for the definitions of the columns. The literature values marked with an asterisk (*) are taken from Ref. 1.
Table 3
Absorption Peaks (in Reciprocal Centimeters) Assigned to Pure Rotational Transitionsa of D216O Between 110 and 420 cm−1
J′
Ka′
Kc′
J″
Ka″
Kc″
Calc
Obs
O − C
Lit
O − L
10
2
8
9
3
7
110.58680
110.586802
2
0.58676
42
10
1
9
9
2
8
110.60346
110.603195
−264
0.60339
−195
5
3
2
4
2
3
110.89925
110.899068
−181
0.89917
−102
11
0
11
10
1
10
111.26224
111.262050
−190
0.26199
60
11
1
11
10
0
10
111.29759
111.297637
46
0.29755
87
6
3
4
5
2
3
111.39692
111.396611
−309
0.39682
−209
12
1
11
12
0
12
111.39580
111.396611
810
10
7
3
10
6
4
112.01743
112.017291
−139
0.01726
31
9
7
2
9
6
3
112.24910
112.249126
26
9
7
3
9
6
4
112.26857
112.268268
−301
7
7
0
7
6
1
112.31984
112.320058
218
0.31998
78
7
7
1
7
6
2
112.32051
112.320058
−452
0.31998
78
8
7
1
8
6
2
112.33393
112.333849
−80
0.33390
−51
8
7
2
8
6
3
112.33804
112.338114
73
5
2
3
4
1
4
112.67997
112.679903
−66
0.67989
13
4
4
1
3
3
0
112.71256
112.712388
−171
0.71221
178
4
4
0
3
3
1
112.77577
112.775759
−9
0.77573
29
6
3
3
6
0
6
112.92511
112.925104
−5
10
2
9
9
1
8
112.96321
112.963150
−60
0.96324
−90
7
3
5
6
2
4
117.93372
117.933508
−211
0.93369
−182
11
1
10
10
2
9
120.71554
120.715355
−185
0.71526
95
12
0
12
11
1
11
120.85260
120.852297
−303
0.85248
−183
12
1
12
11
0
11
120.86830
120.868175
−125
0.86825
−75
13
1
12
13
0
13
121.36956
121.369419
−141
13
2
12
13
1
13
121.46154
121.461231
−309
11
2
10
10
1
9
121.90906
8
3
6
7
2
5
123.34648
123.346414
−66
0.34633
84
11
2
9
10
3
8
124.50533
124.505035
−294
0.50502
15
5
4
2
4
3
1
124.79544
124.795281
−158
0.79534
−59
5
4
1
4
3
2
125.23748
125.237541
60
0.23765
−109
6
4
2
6
1
5
125.96711
125.967457
346
12
3
9
11
4
8
126.64486
126.644485
−374
8
8
0
8
7
1
126.90713
126.907119
−11
9
8
1
9
7
2
127.03911
127.039259
149
10
8
2
10
7
3
127.10818
127.107735
−444
6
3
3
5
2
4
127.86137
127.861262
−107
0.86139
−128
9
3
7
8
2
6
128.16769
128.167704
13
0.16759
114
7
4
3
7
1
6
128.83369
128.833512
−177
13
0
13
12
1
12
130.41942
130.419255
−165
13
1
13
12
0
12
130.42643
130.426269
−161
12
1
11
11
2
10
130.54014
130.539979
−161
0.54016
−181
12
2
11
11
1
10
131.13039
131.130353
−36
0.13050
−147
10
3
8
9
2
7
133.04900
133.049013
12
0.04907
−57
4
3
2
3
0
3
135.43884
135.438809
−26
8
4
4
8
1
7
135.76385
135.763810
−39
6
4
3
5
3
2
136.27327
136.273181
−89
0.27313
51
12
2
10
11
3
9
136.87129
136.871071
−218
0.87107
1
6
4
2
5
3
3
138.00129
138.001261
−29
0.00127
9
11
3
9
10
2
8
138.60825
138.608148
−101
0.60808
68
6
2
4
5
1
5
139.02225
139.022101
−145
0.02206
41
14
0
14
13
1
13
139.96432
139.963989
−330
14
1
14
13
0
13
139.96715
139.967075
−75
13
1
12
12
2
11
140.20411
140.203990
−119
13
2
12
12
1
11
140.49217
140.492074
−95
5
5
1
4
4
0
142.16061
142.160315
−294
0.16052
−205
5
5
0
4
4
1
142.16691
142.166820
−90
0.16676
60
13
3
10
12
4
9
143.83857
143.838442
−128
12
3
10
11
2
9
145.18210
145.182139
39
0.18205
89
7
4
4
6
3
3
146.57490
146.574848
−52
0.57492
−72
7
3
4
6
2
5
147.96643
147.966401
−29
0.96643
−29
13
2
11
12
3
10
148.07194
148.071782
−157
15
0
15
14
1
14
149.48664
149.487334
694
14
1
13
13
2
12
149.77668
149.776448
−232
14
2
13
13
1
12
149.91625
149.915982
−267
7
4
3
6
3
4
151.49175
151.491586
−163
0.49213
−544
5
3
3
4
0
4
152.54413
152.543959
−170
13
3
11
12
2
10
152.74031
152.740217
−92
6
5
2
5
4
1
154.47031
154.470298
−11
0.47058
−282
6
5
1
5
4
2
154.52803
154.527971
−58
0.52814
−169
8
4
5
7
3
4
155.15833
155.158147
−182
0.15820
−53
14
2
12
13
3
11
158.50115
158.501053
−96
16
0
16
15
1
15
158.98600
158.985763
−236
14
3
11
13
4
10
159.10463
159.104286
−343
15
1
14
14
2
13
159.29233
159.292243
−86
15
2
14
14
1
13
159.35980
159.359697
−102
13
3
12
13
2
11
161.03734
161.037344
3
9
4
6
8
3
5
161.82053
161.820501
−28
0.82073
−229
10
4
6
10
1
9
164.13064
164.130871
231
8
4
4
7
3
5
166.38814
166.388043
−96
0.38822
−177
7
5
3
6
4
2
166.59873
166.598586
−143
0.59880
−214
10
4
7
9
3
6
166.77911
166.778893
−216
0.77913
−237
7
5
2
6
4
3
166.88124
166.881124
−115
0.88129
−166
7
2
5
6
1
6
168.15676
168.156552
−207
0.15713
−578
17
0
17
16
1
16
168.45945
168.460320
869
16
1
15
15
2
14
168.76850
168.768244
−255
16
2
15
15
1
14
168.80078
168.800676
−103
15
3
13
14
2
12
169.80569
169.805269
−420
11
4
8
10
3
7
170.51803
170.517822
−208
0.51823
−408
6
6
1
5
5
0
170.86648
170.866654
174
0.86696
−306
6
6
0
5
5
1
170.86695
170.866654
−296
0.86696
−306
8
3
5
7
2
6
171.61551
171.615366
−144
0.61544
−74
6
3
4
5
0
5
172.35036
172.350274
−85
12
4
9
11
3
8
173.66277
173.662421
−348
13
4
10
12
3
9
176.91571
176.915722
11
18
0
18
17
1
17
177.90945
177.908863
−586
16
2
14
15
3
13
178.13511
178.134980
−129
17
1
16
16
2
15
178.21176
178.211518
−241
17
2
16
16
1
15
178.22753
178.227464
−66
8
5
4
7
4
3
178.31481
178.314645
−164
0.31491
−265
16
3
14
15
2
13
178.84155
178.841573
22
8
5
3
7
4
4
179.31415
179.313932
−218
0.31418
−248
14
4
11
13
3
10
180.93748
180.937550
69
7
6
2
6
5
1
183.25176
183.251564
−195
0.25198
−416
7
6
1
6
5
2
183.25836
183.258127
−233
0.25849
−363
9
4
5
8
3
6
183.56157
183.561430
−139
0.56156
−130
15
4
12
14
3
11
186.13871
186.136703
−2006
19
0
19
18
1
18
187.32961
187.330194
584
18
1
17
17
2
16
187.62515
187.625009
−141
17
3
15
16
2
14
188.01568
188.015828
148
9
5
5
8
4
4
189.22216
189.221947
−213
0.22209
−143
5
4
2
4
1
3
189.98510
189.984834
−270
9
5
4
8
4
5
192.05037
192.050222
−148
0.05058
−358
7
3
5
6
0
6
194.67712
194.676934
−186
8
6
3
7
5
2
195.55234
195.552031
−309
0.55216
−129
8
6
2
7
5
3
195.59063
195.590371
−259
0.59066
−289
9
3
6
8
2
7
198.65182
198.651788
−32
0.65173
58
7
7
1
6
6
0
198.76348
198.763202
−278
0.76334
−138
7
7
0
6
6
1
198.76353
198.763202
−328
0.76334
−138
10
5
6
9
4
5
198.77475
198.774588
−162
0.77471
−122
8
2
6
7
1
7
199.28213
199.281668
−461
0.28122
448
6
4
3
5
1
4
200.34594
200.345802
−138
10
4
6
9
3
7
203.83456
203.834495
−65
0.83453
−35
10
5
5
9
4
6
205.50932
205.508966
−354
0.50915
−184
11
5
7
10
4
6
206.45346
206.453176
−283
9
6
4
8
5
3
207.69253
207.692370
−159
0.69270
−330
9
6
3
8
5
4
207.85294
207.852693
−247
0.85281
−117
8
7
2
7
6
1
211.20268
211.202917
237
8
7
1
7
6
2
211.20340
211.202917
−483
0.20327
−353
12
5
8
11
4
7
212.04080
212.040686
−113
7
4
4
6
1
5
212.45702
212.456924
−96
13
5
9
12
4
8
215.74413
215.743829
−301
8
3
6
7
0
7
219.11378
219.113782
1
10
6
5
9
5
4
219.53772
219.537559
−161
0.53758
−21
10
6
4
9
5
5
220.07169
220.071651
−38
0.07166
−9
11
5
6
10
4
7
220.33377
220.333584
−185
9
7
3
8
6
2
223.57580
223.575675
−124
9
7
2
8
6
3
223.58040
223.580362
−37
8
8
1
7
7
0
225.79002
225.789958
−61
8
4
5
7
1
6
227.17171
227.171570
−139
11
4
7
10
3
8
227.64671
227.646524
−186
10
3
7
9
2
8
228.50349
228.503382
−108
11
6
6
10
5
5
230.84887
230.848899
28
9
2
7
8
1
8
231.41977
231.419432
−337
11
6
5
10
5
6
232.34865
232.348567
−82
10
7
4
9
6
3
235.84737
235.847360
−10
10
7
3
9
6
4
235.86985
235.869697
−153
12
5
7
11
4
8
237.34011
237.340015
−95
9
8
2
8
7
1
238.28142
238.281333
−87
12
6
7
11
5
6
241.24346
241.243449
−11
9
4
6
8
1
7
244.87914
244.879135
−5
12
6
6
11
5
7
244.90707
244.907028
−42
9
3
7
8
0
8
245.19790
245.197734
−166
11
7
5
10
6
4
247.96707
247.966762
−308
11
7
4
10
6
5
248.05184
248.051671
−168
13
6
8
12
5
7
250.20843
250.208341
−89
10
8
3
9
7
2
250.70896
250.709108
147
9
9
1
8
8
0
251.90791
251.907651
−258
12
4
8
11
3
9
254.88922
254.889254
33
13
5
8
12
4
9
257.32537
257.324971
−399
13
6
7
12
5
8
258.13939
258.139383
−6
12
7
6
11
6
5
259.85333
259.853204
−126
12
7
5
11
6
6
260.12405
260.123914
−135
11
3
8
10
2
9
260.33453
260.334391
−138
7
5
3
6
2
4
262.86543
262.865206
−224
11
8
4
10
7
3
263.04857
263.047948
−622
11
8
3
10
7
4
263.05147
263.050774
−696
10
2
8
9
1
9
263.62302
263.622837
−183
10
9
2
9
8
1
264.45179
264.451153
−637
10
4
7
9
1
8
265.44213
265.441946
−184
8
5
4
7
2
5
269.93292
269.932601
−319
13
7
7
12
6
6
271.36981
271.369819
9
13
7
6
12
6
7
272.12166
272.121452
−208
10
3
8
9
0
9
272.48573
272.485661
−68
14
6
8
13
5
9
272.63189
272.631536
−354
12
8
5
11
7
4
275.27035
275.270282
−67
12
8
4
11
7
5
275.28236
275.283102
742
11
9
3
10
8
2
276.92782
276.927806
−14
10
10
1
9
9
0
277.09812
277.097923
−197
9
5
5
8
2
6
277.76017
277.759973
−197
14
5
9
13
4
10
280.77382
280.773707
−112
14
7
8
13
6
7
282.28833
282.288449
119
14
7
7
13
6
8
284.14688
284.146770
−110
13
4
9
12
3
10
285.00675
285.006513
−237
13
8
6
12
7
5
287.33965
287.339731
80
13
8
5
12
7
6
287.38223
287.382807
577
8
4
4
7
1
7
287.82014
287.819876
−263
11
4
8
10
1
9
288.41806
288.418085
24
12
9
4
11
8
3
289.31754
289.317977
436
11
10
2
10
9
1
289.69256
289.692977
416
15
7
9
14
6
8
292.25747
292.257689
219
12
3
9
11
2
10
293.15386
293.153550
−310
11
2
9
10
1
10
295.26809
295.267704
−385
14
8
7
13
7
6
299.20542
299.205413
−6
14
8
6
13
7
7
299.33684
299.337275
434
11
5
7
10
2
8
299.70122
299.700894
−325
11
3
9
10
0
10
300.58792
300.587763
−157
11
11
1
10
10
0
301.35867
301.358691
21
13
9
5
12
8
4
301.60026
301.600043
−216
12
10
3
11
9
2
302.21747
302.215620
−1849
12
4
9
11
1
10
313.28176
313.281463
−297
12
11
2
11
10
1
314.00374
314.004029
289
13
10
4
12
9
3
314.64918
314.648702
−477
12
5
8
11
2
9
315.18218
315.182064
−115
13
3
10
12
2
11
325.98994
325.989402
−538
12
2
10
11
1
11
326.16162
326.161326
−294
13
11
3
12
10
2
326.56833
326.569492
1162
14
10
5
13
9
4
326.97251
326.974611
2100
12
3
10
11
0
11
329.18795
329.187663
−287
13
5
9
12
2
10
333.76206
333.762057
−2
13
4
10
12
1
11
339.52943
339.529330
−99
10
5
5
9
2
8
345.89447
345.894209
−261
11
6
6
10
3
7
348.23985
348.239728
−121
13
3
11
12
0
12
358.04933
358.049112
−218
14
3
11
13
2
12
358.14189
358.141520
−369
14
2
12
13
1
13
386.12405
386.123937
−112
11
7
5
10
4
6
413.79668
413.794939
−1740
see the footnote of Table 1 for the definitions of the columns.
Tables (3)
Table 1
Absorption Peaks (in Reciprocal Centimeters) Assigned to the Pure Rotational Transitionsa of H216O Between 170 and 520 cm−1
J′
Ka′
Kc′
J″
Ka″
Kc″
Calc
Obs
O − C
Lit
O − L
4
3
2
3
2
1
170.36056
0.36056
8
1
7
7
2
6
173.28223
0.28212
4
2
2
3
1
3
173.50109
0.50106
9
0
9
8
1
8
176.00575
0.00575
9
1
9
8
0
8
176.14643
0.14627
4
3
1
3
2
2
177.54110
0.54103
11
7
4
11
6
5
177.85952
177.859389
−131
13
4
10
13
3
11
178.13167
178.132081
410
10
1
9
10
0
10
178.48588
178.485860
−20
0.48587
−10
7
7
0
7
6
1
178.61971
178.619658
−52
0.61983
−172
7
7
1
7
6
2
178.62440
178.624325
−75
10
7
3
10
6
4
178.90699
178.906829
−161
12
7
6
12
6
7
178.99932
178.999260
−60
8
7
1
8
6
2
179.04882
179.048776
−44
0.04874
36
8
7
2
8
6
3
179.07872
179.078630
−90
0.07982
−1190
10
2
9
10
1
10
179.08415
179.084081
−68
0.08424
−159
9
7
2
9
6
3
179.20490
179.204866
−33
0.20474
126
11
7
5
11
6
6
179.21534
179.215737
396
9
7
3
9
6
4
179.33792
179.337783
−136
10
7
4
10
6
5
179.37222
179.372227
7
0.37238
−153
11
4
7
10
5
6
180.28930
180.289346
45
0.28915
196
7
6
2
7
5
3
181.38923
-
8
2
7
7
1
6
181.38620
-
0.38626
5
3
2
5
0
5
183.46420
183.463595
−605
0.46411
−515
12
2
10
12
1
11
185.59085
185.591095
245
7
4
3
8
1
8
187.07450
187.074506
6
12
3
10
12
2
11
187.75578
187.755776
−3
0.75593
−154
5
3
3
4
2
2
188.18863
0.18867
9
1
8
8
2
7
193.47936
0.47937
10
0
10
9
1
9
194.32225
194.321374
−876
0.32229
−916
10
1
10
9
0
9
194.38154
0.38154
9
2
7
8
3
6
195.80559
0.80563
10
3
7
9
4
6
197.26463
197.265043
412
0.26473
313
9
2
8
8
1
7
197.49504
0.49514
11
1
10
11
0
11
197.73791
197.737883
−26
0.73804
−157
11
2
10
11
1
11
198.01840
198.018360
−40
0.0183
60
8
8
0
8
7
1
198.35284
198.352543
−296
8
8
1
8
7
2
198.35301
198.352543
−467
0.35279
−247
9
8
1
9
7
2
199.21714
199.217138
−1
0.21706
78
9
8
2
9
7
3
199.22154
199.221737
196
10
8
2
10
7
3
199.91561
199.915780
170
10
8
3
10
7
4
199.93859
199.938512
−78
11
8
3
11
7
4
200.35937
200.359436
65
12
8
5
12
7
6
200.71264
200.712291
−348
6
3
4
5
2
3
202.46807
0.46792
4
4
1
3
3
0
202.68922
0.68895
6
6
1
7
3
4
202.70138
4
4
0
3
3
1
202.91489
0.91477
13
2
11
13
1
12
204.57432
204.574188
−132
13
3
11
13
2
12
205.69061
205.690352
−258
5
3
2
4
2
3
208.44982
0.44974
15
6
9
14
7
8
208.54017
5
4
1
5
1
4
210.88377
210.883601
−168
0.88372
−119
11
0
11
10
1
10
212.56011
212.560245
135
0.55985
395
11
1
11
10
0
10
212.58537
212.585220
−150
0.58535
−130
10
1
9
9
2
8
212.63279
0.63284
4
4
0
4
1
3
212.63722
7
3
5
6
2
4
213.92088
0.9206
10
2
9
9
1
8
214.55451
0.55449
6
3
3
6
0
6
214.85240
214.852321
−78
0.85241
−89
6
4
2
6
1
5
214.87447
214.874424
−45
0.87455
−126
3
3
1
2
0
2
215.12859
215.128560
−24
0.12847
90
9
9
0
9
8
1
215.66435
215.664093
−257
9
9
1
9
8
2
215.66451
215.664093
−417
12
1
11
12
0
12
216.77187
216.771858
−11
0.77188
−22
12
2
11
12
1
12
216.90345
216.903343
−106
0.90344
−97
10
9
1
10
8
2
216.97076
216.971065
304
11
9
2
11
8
3
218.15555
218.155749
198
12
4
8
11
5
7
219.86785
219.867814
−35
5
2
3
4
1
4
221.67231
0.67228
10
2
8
9
3
7
221.73722
221.737182
−38
0.73736
−178
14
2
12
14
1
13
222.99856
222.998726
166
14
3
12
14
2
13
223.56951
223.569547
36
8
3
6
7
2
5
223.70613
0.70611
5
4
2
4
3
1
226.27197
0.27204
7
4
3
7
1
6
227.02313
227.022995
−135
0.02311
115
5
4
1
4
3
2
227.82440
0.82417
12
0
12
11
1
11
230.72683
230.726703
−127
0.72705
−347
12
1
12
11
0
11
230.73773
0.73776
11
1
10
10
2
9
231.21387
231.213306
−563
0.21388
−574
11
3
8
10
4
7
231.88732
231.887343
22
0.88752
−177
11
2
10
10
1
9
232.11789
232.117831
−58
0.11793
−99
11
10
1
11
9
2
232.40635
232.408292
1941
9
3
7
8
2
6
233.31967
233.320052
382
0.31965
402
13
1
12
13
0
13
235.64053
235.640502
−28
0.64063
−128
13
2
12
13
1
13
235.70238
235.702511
130
10
3
8
9
2
7
244.20682
244.206873
53
0.20672
153
11
2
9
10
3
8
244.53613
244.535995
−135
0.53634
−345
6
3
3
5
2
4
245.34021
0.34034
4
3
2
3
0
3
245.75526
0.75525
6
4
3
5
3
2
247.91277
0.91272
13
0
13
12
1
12
248.82236
248.822280
−79
0.82255
−270
13
1
13
12
0
12
248.82715
248.826994
−155
8
4
4
8
1
7
248.88518
248.885207
27
0.88522
−13
12
1
11
11
2
10
249.48030
249.480223
−77
0.48039
−167
12
2
11
11
1
10
249.90327
249.903090
−180
0.90333
−240
6
4
2
5
3
3
253.81209
0.81209
5
5
1
4
4
0
253.93887
0.93904
5
5
0
4
4
1
253.96859
0.96858
14
1
13
14
0
14
254.36892
254.368703
−216
14
2
13
14
1
14
254.39856
254.398276
−283
7
3
4
7
0
7
256.11307
256.113055
−15
0.11321
−155
11
3
9
10
2
8
257.10020
257.100056
−143
0.10029
−234
13
4
9
12
5
8
258.42033
258.420280
−49
12
3
9
11
4
8
262.83836
262.838200
−160
4
4
1
4
1
4
263.26942
263.269300
−120
0.26945
−150
12
2
10
11
3
9
265.13848
265.138678
198
0.13892
−242
7
4
4
6
3
3
266.19504
0.19519
14
0
14
13
1
13
266.84330
266.843933
632
0.84517
−1237
14
1
14
13
0
13
266.84550
266.843933
−1567
0.84517
−1237
13
1
12
12
2
11
267.55944
267.559409
−30
0.55966
−251
13
2
12
12
1
11
267.75766
267.757763
103
0.75806
−297
12
3
10
11
2
9
271.84252
271.842491
−28
0.84267
−179
15
1
14
15
0
15
272.96722
272.967448
227
15
2
14
15
1
15
272.98275
272.981831
−919
8
5
3
8
2
6
272.99993
272.999814
−115
0.00022
−406
9
5
4
9
2
7
275.37587
275.375875
4
0.37622
−345
6
2
4
5
1
5
276.14799
276.148070
80
0.14812
−50
7
5
2
7
2
5
277.42567
277.425599
−71
0.42581
−211
6
5
2
5
4
1
278.25755
0.25760
6
5
1
5
4
2
278.51828
0.51840
8
4
5
7
3
4
280.35195
0.35220
9
4
5
9
1
8
281.15585
281.155726
−123
0.15596
−234
5
3
3
4
0
4
281.91544
281.915370
−69
0.91559
−220
7
4
3
6
3
4
282.25849
0.25861
5
4
2
5
1
5
283.48900
283.488958
−41
0.48931
−352
13
2
11
12
3
10
284.37798
284.377868
−112
0.37813
−262
15
0
15
14
1
14
284.78615
284.786018
−132
0.78627
−252
14
1
13
13
2
12
285.50984
285.509625
−214
14
2
13
13
1
12
285.60353
285.603384
−145
0.60369
−306
6
5
1
6
2
4
285.85929
285.859148
−141
10
5
5
10
2
8
286.73700
286.736808
−192
13
3
11
12
2
10
287.85742
287.857071
−348
7
3
4
6
2
5
289.44525
0.44545
13
3
10
12
4
9
289.77198
289.771941
−38
9
4
6
8
3
5
290.72727
290.726562
−707
0.72747
−908
5
5
0
5
2
3
295.56570
295.565598
−101
10
4
7
9
3
6
298.41700
298.416795
−204
0.41714
−345
7
5
3
6
4
2
301.86651
0.86679
16
0
16
15
1
15
302.64330
302.644396
1095
16
1
16
15
0
15
302.64380
302.644396
596
14
2
12
13
3
11
302.81779
302.817944
154
6
6
1
5
5
0
302.98169
0.98285
6
6
0
5
5
1
302.98535
0.98285
7
5
2
6
4
3
303.11069
0.11093
15
1
14
14
2
13
303.35481
303.354817
7
15
2
14
14
1
13
303.40096
303.399695
−1264
14
3
12
13
2
11
304.59872
304.598655
−65
11
4
8
10
3
7
304.88014
304.880125
−14
0.88055
−425
8
3
5
8
0
8
306.09403
306.093967
−62
11
5
6
11
2
9
308.33093
308.330956
25
6
4
3
6
1
6
309.47252
309.472420
−99
12
4
9
11
3
8
311.72806
311.727960
−100
0.72853
−570
4
4
1
3
1
2
314.74201
314.741830
−180
0.74240
−570
8
4
4
7
3
5
315.08127
0.08156
13
4
10
12
3
9
320.32826
320.328605
344
17
0
17
16
1
16
320.41750
320.413529
−3971
17
1
17
16
0
16
320.41770
320.413529
−4171
15
2
13
14
3
12
320.79053
320.790779
248
16
2
15
15
1
14
321.12514
321.124843
−296
15
3
13
14
2
12
321.68905
321.689901
851
10
4
6
10
1
9
323.43488
323.434882
1
6
3
4
5
0
5
323.63083
0.63147
8
5
4
7
4
3
323.92961
0.92876
5
5
1
5
2
4
325.86439
325.864255
−135
7
6
2
6
5
1
327.55714
0.55790
7
6
1
6
5
2
327.59581
0.59558
8
5
3
7
4
4
328.16769
328.167370
−319
0.16808
−710
11
6
5
11
3
8
330.82297
330.822857
−112
15
3
12
14
4
11
334.15528
334.155200
−80
5
4
2
4
1
3
334.61745
334.617325
−125
0.61796
−635
7
2
5
6
1
6
335.15754
335.157884
344
0.15772
164
6
5
2
6
2
5
335.68740
335.687340
−60
10
6
4
10
3
7
337.31228
337.312355
75
17
1
16
16
2
15
338.75616
338.754812
−1348
16
3
14
15
2
13
338.93887
338.938371
−498
8
3
5
7
2
6
340.54953
340.548981
−548
0.55021
−1229
7
4
4
7
1
7
341.26480
341.264722
−77
9
5
5
8
4
4
343.20536
343.204987
−372
0.20590
−913
4
4
0
3
1
3
345.85580
345.855710
−90
9
6
3
9
3
6
348.46394
348.463912
−27
7
7
1
6
6
0
349.75583
0.75583
7
7
0
6
6
1
349.75629
0.75583
7
5
3
7
2
6
350.03856
350.038435
−125
0.0374
1035
8
6
3
7
5
2
351.77602
351.775832
−188
0.7772
−1368
8
6
2
7
5
3
351.99526
351.994838
−421
0.9950
−162
9
4
5
8
3
6
354.11948
354.117997
−1483
0.1205
−2503
9
5
4
8
4
5
354.58886
354.588672
−188
0.5897
−1028
6
4
3
5
1
4
357.26737
357.266727
−643
0.2679
−1173
10
5
6
9
4
5
358.48350
358.482901
−598
0.4840
−1099
8
6
2
8
3
5
361.48429
361.484196
−93
9
3
6
9
0
9
362.75076
362.750706
−54
0.7503
406
11
5
7
10
4
6
369.33194
369.331750
−189
0.3338
−2050
8
5
4
8
2
7
369.56654
369.566500
−39
0.5663
200
7
3
5
6
0
6
369.99781
369.997374
−436
0.9978
−426
7
6
1
7
3
4
373.83796
373.837850
−110
0.8371
750
11
4
7
11
1
10
374.16027
374.160246
−24
8
7
2
7
6
1
374.49567
0.4982
8
7
1
7
6
2
374.50095
0.4982
9
6
4
8
5
3
375.33393
375.333601
−329
0.3353
−1699
9
6
3
8
5
4
376.21634
376.215706
−633
0.2160
−294
12
5
8
11
4
7
376.36470
376.364595
−105
0.3651
−505
8
4
5
8
1
8
378.54590
378.545822
−78
0.5460
−178
13
5
9
12
4
8
380.87703
380.876923
−107
6
6
0
6
3
3
383.50953
383.509347
−182
10
5
5
9
4
6
383.82062
383.820385
−235
0.8210
−615
14
5
10
13
4
9
384.45199
384.451750
−240
7
4
4
6
1
5
384.83819
384.837863
−326
0.8388
−937
5
4
1
4
1
4
385.50292
385.502644
−276
0.5043
−1656
8
8
1
7
7
0
394.22897
394.228144
−826
0.2295
−1356
8
8
0
7
7
1
394.22939
394.228144
−1246
0.2295
−1356
9
5
5
9
2
8
394.59550
394.595327
−173
6
6
1
6
3
4
396.07932
396.079217
−102
8
2
6
7
1
7
396.43256
396.432206
−354
0.4356
−3394
9
3
6
8
2
7
397.31894
397.318905
−35
0.3201
−1195
10
6
5
9
5
4
397.67574
397.675165
−575
0.6752
−35
9
7
3
8
6
2
398.94149
398.941192
−297
0.9663
−25108
9
7
2
8
6
3
398.97649
398.976069
−421
0.9663
9769
7
6
2
7
3
5
399.49555
399.495512
−37
10
4
6
9
3
7
400.22174
400.221654
−86
0.2225
−846
10
6
4
9
5
5
400.48094
400.480847
−92
0.4823
−1453
8
6
3
8
3
6
405.49556
405.495494
−66
0.4969
−1406
7
7
1
8
2
6
411.90256
411.903281
720
9
6
4
9
3
7
415.01419
415.014144
−45
5
5
0
5
0
5
416.72846
416.728302
−157
11
5
6
10
4
7
417.65926
417.659204
−56
0.6599
−696
11
6
6
10
5
5
417.89224
417.892201
−39
0.8934
−1199
8
4
5
7
1
6
418.49453
418.493953
−577
0.4949
−947
9
8
1
8
7
2
419.11491
419.114463
−447
0.1137
763
9
8
2
8
7
1
419.11421
419.114463
253
0.1137
763
8
3
6
7
0
7
419.87242
419.872046
−373
0.8737
−1654
9
4
6
9
1
9
420.67487
420.674851
−19
0.6750
−149
10
7
4
9
6
3
422.96227
422.962047
−223
0.9630
−953
10
7
3
9
6
4
423.12331
423.123105
−204
0.1245
−1395
10
3
7
10
0
10
423.61725
423.617288
37
10
5
6
10
2
9
425.08484
425.084807
−32
0.0867
−1893
11
6
5
10
5
6
425.32752
425.327390
−130
0.3282
−810
5
5
1
4
2
2
426.29358
426.293468
−112
0.2944
−932
10
6
5
10
3
8
428.84479
428.844763
−26
6
4
2
5
1
5
431.15478
431.154675
−105
0.1552
−525
12
6
7
11
5
6
434.80516
434.805015
−144
0.8044
615
9
9
1
8
8
0
436.42588
436.426225
345
0.4261
125
9
9
0
8
8
1
436.42625
436.426225
−25
0.4261
125
5
5
0
4
2
3
441.71408
441.713984
−96
0.7142
−216
6
5
1
6
0
6
441.93622
441.936062
−157
6
5
2
5
2
3
442.08816
442.087990
−170
0.0884
−410
10
8
3
9
7
2
443.69596
443.695749
−211
0.6975
−1751
10
8
2
9
7
3
443.70100
443.701063
62
0.6975
3563
11
7
5
10
6
4
446.35129
446.351178
−112
0.3526
−1422
11
7
4
10
6
5
446.93282
446.932613
−206
0.9314
1213
13
6
8
12
5
7
447.41443
447.414537
107
0.4128
1737
9
7
2
9
4
5
450.35257
450.352531
−39
12
6
6
11
5
7
451.71728
451.716992
−288
0.7177
−708
11
4
7
10
3
8
452.87987
452.879804
−66
0.8800
−196
14
6
9
13
5
8
455.50229
455.501169
−1121
7
5
3
6
2
4
456.87330
456.873150
−149
0.8739
−750
12
5
7
11
4
8
457.65578
457.655410
−369
0.6574
−1990
9
2
7
8
1
8
457.75889
457.758797
−92
0.7606
−1803
10
3
7
9
2
8
457.76416
457.763553
−607
0.7606
2953
9
4
6
8
1
7
457.99457
457.994434
−135
0.9944
34
10
9
2
9
8
1
461.45006
461.449844
−216
0.4496
244
10
9
1
9
8
2
461.45022
461.449844
−376
0.4496
244
7
7
0
7
4
3
463.57712
463.577201
81
10
4
7
10
1
10
466.78622
466.786037
−182
0.7856
437
11
8
4
10
7
3
467.89249
467.892571
80
0.9134
−20829
11
8
3
10
7
4
467.91997
467.919813
−157
0.9134
6413
8
7
2
8
4
5
467.98168
467.981360
−319
12
7
6
11
6
5
468.75345
468.753434
−15
0.7539
−466
12
7
5
11
6
6
470.50699
470.506863
−126
0.5071
−237
9
3
7
8
0
8
472.16770
472.167404
−296
0.1671
304
6
5
1
5
2
4
472.42403
472.423838
−192
0.4246
−762
8
5
4
7
2
5
472.75694
472.756733
−206
0.7567
33
10
7
4
10
4
7
473.00921
473.008949
−261
7
5
2
7
0
7
473.59196
473.591918
−41
10
10
1
9
9
0
476.41976
476.419232
−527
0.4206
−1368
10
10
0
9
9
1
476.41976
476.419232
−527
0.4206
−1368
13
6
7
12
5
8
481.04249
481.042370
−119
0.0440
−1630
7
4
3
6
1
6
483.98487
483.984582
−288
0.9849
−318
11
3
8
11
0
11
486.11343
486.113349
−80
11
9
3
10
8
2
486.13635
486.136839
489
0.1368
39
13
7
7
12
6
6
489.57306
489.573261
201
12
8
5
11
7
4
491.60657
491.606419
−150
0.6079
−1481
12
8
4
11
7
5
491.71115
491.715614
4464
0.7153
314
9
5
5
8
2
6
492.06924
492.068973
−266
0.0696
−627
13
7
6
12
6
7
494.14093
494.140834
−96
0.1422
−1366
11
10
2
10
9
1
501.57204
501.572319
278
0.5736
−1281
10
4
7
9
1
8
502.25658
502.256270
−310
0.2568
−530
13
5
8
12
4
9
504.38305
504.383054
3
0.3847
−1646
7
5
2
6
2
5
506.92414
506.923871
−269
0.9244
−529
14
7
8
13
6
7
507.92245
507.921879
−571
0.8984
23479
12
9
4
11
8
3
510.42479
510.424678
−112
0.4257
−1022
12
9
3
11
8
4
510.42957
510.429872
301
0.4257
4172
12
4
8
11
3
9
510.58411
510.584066
−44
0.5853
−1234
11
11
1
10
10
0
514.30482
514.304527
−292
0.3032
1327
11
11
0
10
10
1
514.30482
514.304527
−292
0.3032
1327
13
8
5
12
7
6
515.06214
515.062189
48
0.0633
−1111
10
5
6
9
2
7
516.79739
516.797109
−280
0.7970
109
10
2
8
9
1
9
517.75849
517.758393
−97
0.7581
293
11
3
8
10
2
9
519.58939
519.589167
−223
0.5893
−133
13
7
6
12
6
7
494.14093
494.140834
−96
0.1422
−1366
11
10
2
10
9
1
501.57204
501.572319
278
0.5736
−1281
10
4
7
9
1
8
502.25658
502.256270
−310
0.2568
−530
13
5
8
12
4
9
504.38305
504.383054
3
0.3847
−1646
7
5
2
6
2
5
506.92414
506.923871
−269
0.9244
−529
14
7
8
13
6
7
507.92245
507.921879
−571
0.8984
23479
12
9
4
11
8
3
510.42479
510.424678
−112
0.4257
−1022
12
9
3
11
8
4
510.42957
510.429872
301
0.4257
4172
12
4
8
11
3
9
510.58411
510.584066
−44
0.5853
−1234
11
11
1
10
10
0
514.30482
514.304527
−292
0.3032
1327
11
11
0
10
10
1
514.30482
514.304527
−292
0.3032
1327
13
8
5
12
7
6
515.06214
515.062189
48
0.0633
−1111
10
5
6
9
2
7
516.79739
516.797109
−280
0.7970
109
10
2
8
9
1
9
517.75849
517.758393
−97
0.7581
293
11
3
8
10
2
9
519.58939
519.589167
−223
0.5893
−133
The first six columns give the assignment of the transition. Calc is the value of the transition (in reciprocal centimeters) calculated from the energy levels given by Toth.7–9 Obs. stands for the observed peak position. The observed value is missing if the line was too strong in the spectrum. O − C represents the difference (observed − calculated) × 106 cm. Lit stands for the decimal part of the observed values obtained by Johns3 and those above 350 cm−1 obtained by Kauppinen et al.2 The last column, O − L, gives the difference (observed − literature3 values) × 106 cm.
Table 2
Absorption Peaks (in Reciprocal Centimeters) Assigned to the Pure Rotational Transitionsa of HDO Between 170 and 520 cm−1
J′
Ka′
Kc′
J″
Ka″
Kc″
Calc
Obs
O − C
Lit
O − L
11
6
6
10
6
5
170.61147
170.611371
−99
11
6
5
10
6
4
170.63544
170.635285
−154
12
1
11
11
2
10
170.90460
170.904568
−31
14
1
13
14
0
14
171.15902
171.159006
−13
14
2
13
14
1
14
171.60530
171.605134
−166
11
5
7
10
5
6
171.77234
171.772249
−91
11
4
8
10
4
7
172.17403
172.173801
−228
13
0
13
12
1
12
172.20187
172.201855
−15
13
1
13
12
1
12
172.22580
172.225641
−158
11
5
6
10
5
5
172.23081
172.230733
−77
13
0
13
12
0
12
172.24960
172.249546
−53
13
1
13
12
0
12
172.27353
172.273382
−147
0.2735*
−118
12
2
11
11
2
10
172.41288
172.412867
−12
7
3
5
6
2
4
173.35572
0.35573
12
1
11
11
1
10
173.55471
173.554692
−18
3
3
1
2
1
2
174.89684
174.896816
−21
12
2
11
11
1
10
175.06299
175.062957
−33
6
3
3
5
2
4
176.02710
0.02707
11
4
7
10
4
6
176.47909
176.478897
−193
11
2
9
10
2
8
176.84111
176.841007
−102
6
2
4
5
1
5
177.68416
0.68412
14
3
11
13
4
10
178.30603
178.306256
225
7
3
4
7
0
7
178.80060
178.800540
−59
8
3
6
7
2
5
181.49692
0.49704
6
2
4
5
0
5
181.60292
181.602891
−29
11
3
8
10
3
7
182.18618
182.185942
−237
12
3
10
11
3
9
182.61029
182.610258
−32
13
1
12
12
2
11
184.28104
184.280985
−55
15
1
14
15
0
15
184.29663
184.294765
−1864
13
7
6
13
6
7
184.45760
184.457124
−476
15
2
14
15
1
15
184.53804
184.535721
−2318
5
4
2
4
3
1
184.56517
0.56522
13
7
7
13
6
8
184.70408
184.704186
105
14
0
14
13
1
13
184.75837
184.758403
32
14
1
14
13
1
13
184.77013
5
4
1
4
3
2
184.77162
0.77164
14
0
14
13
0
13
184.78230
184.782121
−179
14
1
14
13
0
13
184.79406
184.794079
19
12
7
5
11
7
4
185.03362
185.033926
305
13
2
12
12
2
11
185.11944
185.119445
5
13
2
11
12
3
10
185.61195
185.611838
−112
13
1
12
12
1
11
185.78932
185.789326
5
12
7
5
12
6
6
185.99095
185.991027
77
12
7
6
12
6
7
186.08685
186.086828
−22
12
6
7
11
6
6
186.22395
186.223683
−267
12
6
6
11
6
5
186.28873
186.288666
−63
13
2
12
12
1
11
186.62772
186.627736
15
3
3
1
2
0
2
186.85061
186.850576
−33
11
7
4
11
6
5
187.24606
187.245874
−186
11
7
5
11
6
6
187.27929
187.279179
−111
12
4
9
11
4
8
187.39134
187.391259
−81
12
5
8
11
5
7
187.50165
187.501286
−364
9
3
7
8
2
6
188.27888
0.27887
10
7
3
10
6
4
188.27973
10
7
4
10
6
5
188.28992
188.289756
−163
12
5
7
11
5
6
188.48017
188.479855
−315
9
7
2
9
6
3
189.13283
189.132318
−512
0.13337
−1052
9
7
3
9
6
4
189.13535
189.134826
−524
0.13337
1456
12
2
10
11
2
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3
4
350.49210
350.492025
−74
9
4
6
8
1
7
351.01434
351.014169
−171
9
8
2
8
7
1
354.11097
354.110890
−80
12
3
9
11
2
10
356.00113
356.001190
60
11
7
5
10
6
4
357.88043
357.880287
−142
11
7
4
10
6
5
357.89183
357.891528
−302
13
6
8
12
5
7
358.32486
358.325003
142
12
3
9
11
1
10
358.65124
358.651263
22
14
5
9
13
4
10
358.73418
358.735592
1412
13
6
7
12
5
8
360.31460
360.314988
388
8
5
3
7
3
4
360.60010
360.600007
−92
10
3
8
9
1
9
361.00243
361.002300
−130
10
3
8
9
0
9
361.36523
361.365059
−171
11
5
7
11
2
10
361.44228
361.442277
−2
10
4
7
9
2
8
363.16700
363.166842
−157
8
5
4
7
3
5
365.62771
365.627588
−121
10
8
3
9
7
2
368.76230
368.763073
773
10
4
7
9
1
8
370.52924
370.529027
−213
14
6
9
13
5
8
370.72343
370.724220
789
9
5
4
8
3
5
371.09121
371.091050
−159
12
7
6
11
6
5
372.27650
372.276312
−187
12
7
5
11
6
6
372.31398
372.313983
2
11
2
9
10
1
10
372.57485
372.574649
−201
10
6
4
10
3
7
374.89215
374.892128
−22
14
6
8
13
5
9
374.96926
374.970134
873
7
4
3
6
1
6
374.99440
374.994181
−218
12
5
8
12
2
11
376.53105
376.530734
−315
9
9
1
8
8
0
378.62935
378.628703
−647
14
4
10
13
2
11
379.64443
379.644199
−230
10
5
5
9
3
6
379.69670
379.696661
−39
9
5
5
8
3
6
381.16466
381.164406
−254
15
5
10
14
4
11
381.33194
381.332830
890
11
8
4
10
7
3
383.28929
383.289919
629
9
6
3
9
3
6
385.04732
385.047298
−22
13
7
7
12
6
6
386.44426
386.444276
16
13
7
6
12
6
7
386.55482
386.554611
−208
12
4
9
12
1
12
390.06729
390.066800
−490
10
9
2
9
8
1
393.15782
393.157874
53
8
6
2
8
3
5
393.20849
393.208529
39
11
4
8
10
1
9
393.37383
393.373424
−405
5
5
1
4
2
2
394.13264
394.132440
−195
11
3
9
10
0
10
395.57988
395.579721
−158
13
3
10
12
2
11
397.16337
397.163183
−186
12
8
5
11
7
4
397.67531
397.675165
−145
5
5
0
4
2
3
398.92689
398.926871
−18
14
7
8
13
6
7
400.30495
400.318005
13055
14
7
7
13
6
8
400.59591
400.608395
12485
9
6
4
9
3
7
403.06962
403.069495
−124
8
6
3
8
3
6
403.38295
403.382923
−26
10
6
5
10
3
8
403.65697
403.656959
−11
8
4
4
7
1
7
404.94761
404.947384
−225
6
5
2
5
2
3
405.17179
405.171657
−133
11
6
6
11
3
9
405.55196
405.551906
−54
11
9
3
10
8
2
407.57096
407.570291
−669
13
8
6
12
7
5
411.89854
411.899669
1128
13
8
5
12
7
6
411.90180
411.903281
1481
7
5
3
6
2
4
414.45766
414.457441
−218
12
2
10
11
1
11
415.09295
415.093031
81
6
5
1
5
2
4
415.53128
415.531138
−141
15
4
11
14
3
12
416.52112
416.521595
474
12
4
9
11
1
10
419.35535
419.355196
−154
0.3579*
−2704
8
5
4
7
2
5
422.40892
422.408758
−162
9
5
5
8
2
6
429.69635
429.696105
−245
12
3
10
11
0
11
431.09115
431.091106
−44
7
5
2
6
2
5
433.13809
433.137928
−161
10
5
6
9
2
7
437.15039
437.150251
−138
9
4
5
8
1
8
438.42846
438.428280
−180
14
3
11
13
2
12
439.74552
439.745573
52
11
5
7
10
2
8
445.71617
445.716131
−38
13
4
10
12
1
11
448.06721
448.067019
−190
8
5
3
7
2
6
452.13480
452.134661
−138
12
5
8
11
2
9
456.37671
456.376454
−255
13
2
11
12
1
12
456.96969
456.969504
−186
13
2
11
12
0
12
467.52934
467.529151
−188
13
5
9
12
2
10
469.99078
469.990371
−408
9
5
4
8
2
7
472.94007
472.939870
−200
10
4
6
9
1
9
475.96882
475.968671
−149
14
4
11
13
1
12
479.02462
479.023971
−649
15
3
12
14
2
13
482.77457
482.775098
528
14
5
10
13
2
11
487.09084
487.090308
−532
10
5
5
9
2
8
495.99186
495.991708
−151
14
2
12
13
1
13
497.90846
497.908570
110
14
3
12
13
0
13
504.57352
504.573368
−151
10
7
4
9
5
5
504.95523
504.953380
−1849
7
6
2
6
3
3
511.46438
511.464384
3
15
4
12
14
1
13
511.73853
511.738539
8
7
6
1
6
3
4
513.61348
513.613470
−9
11
4
7
10
1
10
518.12203
518.121625
−405
See the footnote of Table 1 for the definitions of the columns. The literature values marked with an asterisk (*) are taken from Ref. 1.
Table 3
Absorption Peaks (in Reciprocal Centimeters) Assigned to Pure Rotational Transitionsa of D216O Between 110 and 420 cm−1
J′
Ka′
Kc′
J″
Ka″
Kc″
Calc
Obs
O − C
Lit
O − L
10
2
8
9
3
7
110.58680
110.586802
2
0.58676
42
10
1
9
9
2
8
110.60346
110.603195
−264
0.60339
−195
5
3
2
4
2
3
110.89925
110.899068
−181
0.89917
−102
11
0
11
10
1
10
111.26224
111.262050
−190
0.26199
60
11
1
11
10
0
10
111.29759
111.297637
46
0.29755
87
6
3
4
5
2
3
111.39692
111.396611
−309
0.39682
−209
12
1
11
12
0
12
111.39580
111.396611
810
10
7
3
10
6
4
112.01743
112.017291
−139
0.01726
31
9
7
2
9
6
3
112.24910
112.249126
26
9
7
3
9
6
4
112.26857
112.268268
−301
7
7
0
7
6
1
112.31984
112.320058
218
0.31998
78
7
7
1
7
6
2
112.32051
112.320058
−452
0.31998
78
8
7
1
8
6
2
112.33393
112.333849
−80
0.33390
−51
8
7
2
8
6
3
112.33804
112.338114
73
5
2
3
4
1
4
112.67997
112.679903
−66
0.67989
13
4
4
1
3
3
0
112.71256
112.712388
−171
0.71221
178
4
4
0
3
3
1
112.77577
112.775759
−9
0.77573
29
6
3
3
6
0
6
112.92511
112.925104
−5
10
2
9
9
1
8
112.96321
112.963150
−60
0.96324
−90
7
3
5
6
2
4
117.93372
117.933508
−211
0.93369
−182
11
1
10
10
2
9
120.71554
120.715355
−185
0.71526
95
12
0
12
11
1
11
120.85260
120.852297
−303
0.85248
−183
12
1
12
11
0
11
120.86830
120.868175
−125
0.86825
−75
13
1
12
13
0
13
121.36956
121.369419
−141
13
2
12
13
1
13
121.46154
121.461231
−309
11
2
10
10
1
9
121.90906
8
3
6
7
2
5
123.34648
123.346414
−66
0.34633
84
11
2
9
10
3
8
124.50533
124.505035
−294
0.50502
15
5
4
2
4
3
1
124.79544
124.795281
−158
0.79534
−59
5
4
1
4
3
2
125.23748
125.237541
60
0.23765
−109
6
4
2
6
1
5
125.96711
125.967457
346
12
3
9
11
4
8
126.64486
126.644485
−374
8
8
0
8
7
1
126.90713
126.907119
−11
9
8
1
9
7
2
127.03911
127.039259
149
10
8
2
10
7
3
127.10818
127.107735
−444
6
3
3
5
2
4
127.86137
127.861262
−107
0.86139
−128
9
3
7
8
2
6
128.16769
128.167704
13
0.16759
114
7
4
3
7
1
6
128.83369
128.833512
−177
13
0
13
12
1
12
130.41942
130.419255
−165
13
1
13
12
0
12
130.42643
130.426269
−161
12
1
11
11
2
10
130.54014
130.539979
−161
0.54016
−181
12
2
11
11
1
10
131.13039
131.130353
−36
0.13050
−147
10
3
8
9
2
7
133.04900
133.049013
12
0.04907
−57
4
3
2
3
0
3
135.43884
135.438809
−26
8
4
4
8
1
7
135.76385
135.763810
−39
6
4
3
5
3
2
136.27327
136.273181
−89
0.27313
51
12
2
10
11
3
9
136.87129
136.871071
−218
0.87107
1
6
4
2
5
3
3
138.00129
138.001261
−29
0.00127
9
11
3
9
10
2
8
138.60825
138.608148
−101
0.60808
68
6
2
4
5
1
5
139.02225
139.022101
−145
0.02206
41
14
0
14
13
1
13
139.96432
139.963989
−330
14
1
14
13
0
13
139.96715
139.967075
−75
13
1
12
12
2
11
140.20411
140.203990
−119
13
2
12
12
1
11
140.49217
140.492074
−95
5
5
1
4
4
0
142.16061
142.160315
−294
0.16052
−205
5
5
0
4
4
1
142.16691
142.166820
−90
0.16676
60
13
3
10
12
4
9
143.83857
143.838442
−128
12
3
10
11
2
9
145.18210
145.182139
39
0.18205
89
7
4
4
6
3
3
146.57490
146.574848
−52
0.57492
−72
7
3
4
6
2
5
147.96643
147.966401
−29
0.96643
−29
13
2
11
12
3
10
148.07194
148.071782
−157
15
0
15
14
1
14
149.48664
149.487334
694
14
1
13
13
2
12
149.77668
149.776448
−232
14
2
13
13
1
12
149.91625
149.915982
−267
7
4
3
6
3
4
151.49175
151.491586
−163
0.49213
−544
5
3
3
4
0
4
152.54413
152.543959
−170
13
3
11
12
2
10
152.74031
152.740217
−92
6
5
2
5
4
1
154.47031
154.470298
−11
0.47058
−282
6
5
1
5
4
2
154.52803
154.527971
−58
0.52814
−169
8
4
5
7
3
4
155.15833
155.158147
−182
0.15820
−53
14
2
12
13
3
11
158.50115
158.501053
−96
16
0
16
15
1
15
158.98600
158.985763
−236
14
3
11
13
4
10
159.10463
159.104286
−343
15
1
14
14
2
13
159.29233
159.292243
−86
15
2
14
14
1
13
159.35980
159.359697
−102
13
3
12
13
2
11
161.03734
161.037344
3
9
4
6
8
3
5
161.82053
161.820501
−28
0.82073
−229
10
4
6
10
1
9
164.13064
164.130871
231
8
4
4
7
3
5
166.38814
166.388043
−96
0.38822
−177
7
5
3
6
4
2
166.59873
166.598586
−143
0.59880
−214
10
4
7
9
3
6
166.77911
166.778893
−216
0.77913
−237
7
5
2
6
4
3
166.88124
166.881124
−115
0.88129
−166
7
2
5
6
1
6
168.15676
168.156552
−207
0.15713
−578
17
0
17
16
1
16
168.45945
168.460320
869
16
1
15
15
2
14
168.76850
168.768244
−255
16
2
15
15
1
14
168.80078
168.800676
−103
15
3
13
14
2
12
169.80569
169.805269
−420
11
4
8
10
3
7
170.51803
170.517822
−208
0.51823
−408
6
6
1
5
5
0
170.86648
170.866654
174
0.86696
−306
6
6
0
5
5
1
170.86695
170.866654
−296
0.86696
−306
8
3
5
7
2
6
171.61551
171.615366
−144
0.61544
−74
6
3
4
5
0
5
172.35036
172.350274
−85
12
4
9
11
3
8
173.66277
173.662421
−348
13
4
10
12
3
9
176.91571
176.915722
11
18
0
18
17
1
17
177.90945
177.908863
−586
16
2
14
15
3
13
178.13511
178.134980
−129
17
1
16
16
2
15
178.21176
178.211518
−241
17
2
16
16
1
15
178.22753
178.227464
−66
8
5
4
7
4
3
178.31481
178.314645
−164
0.31491
−265
16
3
14
15
2
13
178.84155
178.841573
22
8
5
3
7
4
4
179.31415
179.313932
−218
0.31418
−248
14
4
11
13
3
10
180.93748
180.937550
69
7
6
2
6
5
1
183.25176
183.251564
−195
0.25198
−416
7
6
1
6
5
2
183.25836
183.258127
−233
0.25849
−363
9
4
5
8
3
6
183.56157
183.561430
−139
0.56156
−130
15
4
12
14
3
11
186.13871
186.136703
−2006
19
0
19
18
1
18
187.32961
187.330194
584
18
1
17
17
2
16
187.62515
187.625009
−141
17
3
15
16
2
14
188.01568
188.015828
148
9
5
5
8
4
4
189.22216
189.221947
−213
0.22209
−143
5
4
2
4
1
3
189.98510
189.984834
−270
9
5
4
8
4
5
192.05037
192.050222
−148
0.05058
−358
7
3
5
6
0
6
194.67712
194.676934
−186
8
6
3
7
5
2
195.55234
195.552031
−309
0.55216
−129
8
6
2
7
5
3
195.59063
195.590371
−259
0.59066
−289
9
3
6
8
2
7
198.65182
198.651788
−32
0.65173
58
7
7
1
6
6
0
198.76348
198.763202
−278
0.76334
−138
7
7
0
6
6
1
198.76353
198.763202
−328
0.76334
−138
10
5
6
9
4
5
198.77475
198.774588
−162
0.77471
−122
8
2
6
7
1
7
199.28213
199.281668
−461
0.28122
448
6
4
3
5
1
4
200.34594
200.345802
−138
10
4
6
9
3
7
203.83456
203.834495
−65
0.83453
−35
10
5
5
9
4
6
205.50932
205.508966
−354
0.50915
−184
11
5
7
10
4
6
206.45346
206.453176
−283
9
6
4
8
5
3
207.69253
207.692370
−159
0.69270
−330
9
6
3
8
5
4
207.85294
207.852693
−247
0.85281
−117
8
7
2
7
6
1
211.20268
211.202917
237
8
7
1
7
6
2
211.20340
211.202917
−483
0.20327
−353
12
5
8
11
4
7
212.04080
212.040686
−113
7
4
4
6
1
5
212.45702
212.456924
−96
13
5
9
12
4
8
215.74413
215.743829
−301
8
3
6
7
0
7
219.11378
219.113782
1
10
6
5
9
5
4
219.53772
219.537559
−161
0.53758
−21
10
6
4
9
5
5
220.07169
220.071651
−38
0.07166
−9
11
5
6
10
4
7
220.33377
220.333584
−185
9
7
3
8
6
2
223.57580
223.575675
−124
9
7
2
8
6
3
223.58040
223.580362
−37
8
8
1
7
7
0
225.79002
225.789958
−61
8
4
5
7
1
6
227.17171
227.171570
−139
11
4
7
10
3
8
227.64671
227.646524
−186
10
3
7
9
2
8
228.50349
228.503382
−108
11
6
6
10
5
5
230.84887
230.848899
28
9
2
7
8
1
8
231.41977
231.419432
−337
11
6
5
10
5
6
232.34865
232.348567
−82
10
7
4
9
6
3
235.84737
235.847360
−10
10
7
3
9
6
4
235.86985
235.869697
−153
12
5
7
11
4
8
237.34011
237.340015
−95
9
8
2
8
7
1
238.28142
238.281333
−87
12
6
7
11
5
6
241.24346
241.243449
−11
9
4
6
8
1
7
244.87914
244.879135
−5
12
6
6
11
5
7
244.90707
244.907028
−42
9
3
7
8
0
8
245.19790
245.197734
−166
11
7
5
10
6
4
247.96707
247.966762
−308
11
7
4
10
6
5
248.05184
248.051671
−168
13
6
8
12
5
7
250.20843
250.208341
−89
10
8
3
9
7
2
250.70896
250.709108
147
9
9
1
8
8
0
251.90791
251.907651
−258
12
4
8
11
3
9
254.88922
254.889254
33
13
5
8
12
4
9
257.32537
257.324971
−399
13
6
7
12
5
8
258.13939
258.139383
−6
12
7
6
11
6
5
259.85333
259.853204
−126
12
7
5
11
6
6
260.12405
260.123914
−135
11
3
8
10
2
9
260.33453
260.334391
−138
7
5
3
6
2
4
262.86543
262.865206
−224
11
8
4
10
7
3
263.04857
263.047948
−622
11
8
3
10
7
4
263.05147
263.050774
−696
10
2
8
9
1
9
263.62302
263.622837
−183
10
9
2
9
8
1
264.45179
264.451153
−637
10
4
7
9
1
8
265.44213
265.441946
−184
8
5
4
7
2
5
269.93292
269.932601
−319
13
7
7
12
6
6
271.36981
271.369819
9
13
7
6
12
6
7
272.12166
272.121452
−208
10
3
8
9
0
9
272.48573
272.485661
−68
14
6
8
13
5
9
272.63189
272.631536
−354
12
8
5
11
7
4
275.27035
275.270282
−67
12
8
4
11
7
5
275.28236
275.283102
742
11
9
3
10
8
2
276.92782
276.927806
−14
10
10
1
9
9
0
277.09812
277.097923
−197
9
5
5
8
2
6
277.76017
277.759973
−197
14
5
9
13
4
10
280.77382
280.773707
−112
14
7
8
13
6
7
282.28833
282.288449
119
14
7
7
13
6
8
284.14688
284.146770
−110
13
4
9
12
3
10
285.00675
285.006513
−237
13
8
6
12
7
5
287.33965
287.339731
80
13
8
5
12
7
6
287.38223
287.382807
577
8
4
4
7
1
7
287.82014
287.819876
−263
11
4
8
10
1
9
288.41806
288.418085
24
12
9
4
11
8
3
289.31754
289.317977
436
11
10
2
10
9
1
289.69256
289.692977
416
15
7
9
14
6
8
292.25747
292.257689
219
12
3
9
11
2
10
293.15386
293.153550
−310
11
2
9
10
1
10
295.26809
295.267704
−385
14
8
7
13
7
6
299.20542
299.205413
−6
14
8
6
13
7
7
299.33684
299.337275
434
11
5
7
10
2
8
299.70122
299.700894
−325
11
3
9
10
0
10
300.58792
300.587763
−157
11
11
1
10
10
0
301.35867
301.358691
21
13
9
5
12
8
4
301.60026
301.600043
−216
12
10
3
11
9
2
302.21747
302.215620
−1849
12
4
9
11
1
10
313.28176
313.281463
−297
12
11
2
11
10
1
314.00374
314.004029
289
13
10
4
12
9
3
314.64918
314.648702
−477
12
5
8
11
2
9
315.18218
315.182064
−115
13
3
10
12
2
11
325.98994
325.989402
−538
12
2
10
11
1
11
326.16162
326.161326
−294
13
11
3
12
10
2
326.56833
326.569492
1162
14
10
5
13
9
4
326.97251
326.974611
2100
12
3
10
11
0
11
329.18795
329.187663
−287
13
5
9
12
2
10
333.76206
333.762057
−2
13
4
10
12
1
11
339.52943
339.529330
−99
10
5
5
9
2
8
345.89447
345.894209
−261
11
6
6
10
3
7
348.23985
348.239728
−121
13
3
11
12
0
12
358.04933
358.049112
−218
14
3
11
13
2
12
358.14189
358.141520
−369
14
2
12
13
1
13
386.12405
386.123937
−112
11
7
5
10
4
6
413.79668
413.794939
−1740
see the footnote of Table 1 for the definitions of the columns.