Veli-Matti Horneman, "Improved wave-number tables of the carbonyl sulfide ν2 and 2ν2 bands and guides for accurate measurement," J. Opt. Soc. Am. B 21, 1050-1064 (2004)
By use of the and bands of carbonyl sulfide (OCS), the high accuracy of the laser lines is transferred from 10 µm to the far-infrared region near 20 µm. Measurements were performed with a slightly modified Bruker IFS 120 HR spectrometer at the infrared laboratory of the University of Oulu. The effect of the pressure shift was reduced by measurement of the band with the laser band in a long-path cell with low sample pressures. With highly sensitive measurement, the absolute accuracy of the band center was reduced to Together with the accurate result for the band, measurement of the band with a resolution of 0.001 cm-1 and a signal-to-noise ratio of ∼150, accurate wave numbers in the region of the lower band can also be obtained. To the best of the author’s knowledge, the absolute accuracy of for the band center is the best ever reached in the region near 500 cm-1. New accurate wave number tables are presented for the bands near 1047 cm-1 and and in the region from 495 to 555 cm-1. The most important factors that limit the performance of Fourier spectrometers in high-absolute-accuracy measurements are discussed. With systematic alignment methods these barriers have been overcome with the spectrometer used. An easy method to confirm the quality of a measured spectrum is presented.
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Polynomial Coefficients
from the Fit of OCS Band a
Coefficient
a
1047.04205241 (103)
Std
n
119
The uncertainty (one Std) in the last digits is given in parentheses.
Table 2
Calculated Wave Numbers (cm-1) in the
Band with the Uncertainties (Unc) and Differences between Observed and Calculated Values (O-C) from the Eighth-Order Polynomial Fita
J
Unc
Unc
0
1047.4490133
14
52
1
1046.6363390
14
-73
1047.8572207
14
*
2
1046.2318742
14
-56
1048.2666741
14
2
3
1045.8286591
14
*
1048.6773727
14
*
4
1045.4266951
14
-41
1049.0893164
13
-36
5
1045.0259837
13
*
1049.5025047
13
*
6
1044.6265267
13
-15
1049.9169377
13
28
7
1044.2283258
13
95
1050.3326155
13
1
8
1043.8313832
13
*
1050.7495382
13
-47
9
1043.4357009
13
*
1051.1677065
13
-46
10
1043.0412813
13
*
1051.5871207
13
83
11
1042.6481271
13
29
1052.0077818
13
68
12
1042.2562407
13
66
1052.4296906
13
22
13
1041.8656251
13
-53
1052.8528483
13
-47
14
1041.4762833
12
-10
1053.2772560
13
-12
15
1041.0882185
12
29
1053.7029153
13
3
16
1040.7014341
12
14
1054.1298278
13
23
17
1040.3159334
12
-37
1054.5579951
13
-42
18
1039.9317203
12
-37
1054.9874194
13
*
19
1039.5487986
12
35
1055.4181026
13
-22
20
1039.1671724
12
10
1055.8500471
13
10
21
1038.7868457
12
-99
1056.2832554
13
-31
22
1038.4078231
12
30
1056.7177300
13
70
23
1038.0301091
12
33
1057.1534739
13
*
24
1037.6537083
12
8
1057.5904900
13
*
25
1037.2786258
12
-38
1058.0287815
13
-9
26
1036.9048665
12
12
1058.4683518
13
57
27
1036.5324358
12
28
1058.9092043
13
-31
28
1036.1613391
12
-33
1059.3513428
13
1
29
1035.7915819
12
4
1059.7947712
13
36
30
1035.4231702
12
50
1060.2394935
13
29
31
1035.0561098
12
-5
1060.6855141
13
-7
32
1034.6904070
12
-37
1061.1328372
13
-24
33
1034.3260680
12
14
1061.5814676
13
-51
34
1033.9630994
12
54
1062.0314100
13
-57
35
1033.6015078
12
-44
1062.4826693
13
9
36
1033.2413002
12
*
1062.9352508
13
45
37
1032.8824835
12
25
1063.3891597
13
*
38
1032.5250651
13
-17
1063.8444015
13
49
39
1032.1690523
13
3
1064.3009819
13
24
40
1031.8144526
13
35
1064.7589068
13
-31
41
1031.4612739
13
2
1065.2181821
13
-54
42
1031.1095241
13
4
1065.6788140
13
-32
43
1030.7592112
13
21
1066.1408088
14
-27
44
1030.4103436
14
-8
1066.6041731
14
10
45
1030.0629296
14
-55
1067.0689135
14
18
46
1029.7169778
14
38
1067.5350368
14
*
47
1029.3724971
14
*
1068.0025500
14
48
48
1029.0294962
14
-70
1068.4714602
14
16
49
1028.6879843
14
*
1068.9417746
14
-20
50
1028.3479705
14
-15
1069.4135007
14
-1
51
1028.0094643
14
-50
1069.8866459
14
-44
52
1027.6724749
14
30
1070.3612179
14
-24
53
1027.3370122
14
-25
1070.8372243
14
-12
54
1027.0030857
14
-1
1071.3146732
14
3
55
1026.6707054
14
34
1071.7935724
15
-17
56
1026.3398812
14
6
1072.2739300
15
29
57
1026.0106231
14
17
1072.7557541
16
75
58
1025.6829413
14
73
1073.2390529
16
*
59
1025.3568461
15
-19
1073.7238347
17
54
60
1025.0323476
15
30
1074.2101078
18
*
61
1024.7094563
16
-6
1074.6978804
19
54
62
1024.3881826
17
-51
1075.1871610
19
*
63
1024.0685369
17
*
1075.6779580
19
-47
64
1023.7505297
18
-14
1076.1702796
20
-85
65
1023.4341714
18
46
1076.6641343
19
*
66
1023.1194726
19
4
1077.1595304
19
*
67
1022.8064436
19
*
1077.6564761
19
-14
68
1022.4950949
20
-39
1078.1549795
19
-26
69
1022.1854369
21
*
1078.6550487
21
83
70
1021.8774798
23
*
1079.1566918
25
-67
71
1021.5712338
28
-43
1079.6599165
31
42
72
1021.2667090
34
44
1080.1647305
41
*
An asterisk in the O–C column denotes a line with zero weight. Uncertainty Unc
and difference O–C are given in units of
Table 3
Polynomial Coefficients with Standard Errors from the Fit of Bands
and a
Coefficient
520.42212247 (96)
526.6199299 (36)
0.405960585 (27)
Std
n
136
82
The uncertainty (one Std) in the last digits is given in parentheses.
Table 4
Calculated Wave Numbers (cm-1) of the
Band with Uncertainties (Unc) and Differences Between Observed and Calculated Values (O-C) from the Sixth-Order Polynomial Fita
J
Unc
Unc
0
520.828330
4
6
1
521.235031
4
-3
2
519.611191
4
-11
521.642223
4
-5
3
519.206469
4
1
522.049907
4
-3
4
518.802245
4
2
522.458080
4
5
5
518.398518
4
9
522.866742
4
-3
6
517.995291
4
-4
523.275892
4
-3
7
517.592564
4
-8
523.685529
4
7
8
517.190338
4
0
524.095650
4
0
9
516.788615
4
7
524.506256
4
1
10
516.387394
4
7
524.917344
4
-4
11
515.986677
4
-4
525.328915
4
-2
12
515.586465
4
-2
525.740965
4
3
13
515.186759
4
-6
526.153495
4
4
14
514.787559
4
8
526.566503
4
0
15
514.388866
4
*
526.979988
4
1
16
513.990682
4
-3
527.393948
4
-5
17
513.593007
4
*
527.808382
4
1
18
513.195842
4
3
528.223289
4
2
19
512.799187
4
1
528.638668
4
2
20
512.403043
4
-1
529.054517
4
6
21
512.007412
4
2
529.470834
4
-8
22
511.612293
4
-2
529.887619
4
5
23
511.217689
4
7
530.304870
4
-1
24
510.823598
4
-4
530.722585
4
*
25
510.430022
4
0
531.140764
4
-11
26
510.036962
4
-12
531.559404
4
5
27
509.644419
4
3
531.978505
4
-5
28
509.252392
4
3
532.398065
4
12
29
508.860883
4
1
532.818082
4
3
30
508.469892
4
-6
533.238554
4
5
31
508.079420
4
4
533.659481
4
-6
32
507.689468
4
6
534.080861
4
-1
33
507.300035
4
-9
534.502692
4
-5
34
506.911123
4
-2
534.924973
4
-1
35
506.522732
4
0
535.347702
4
1
36
506.134862
4
2
535.770877
4
0
37
505.747515
4
-1
536.194497
4
-4
38
505.360690
4
6
536.618561
4
-1
39
504.974389
4
2
537.043066
4
4
40
504.588611
4
5
537.468011
4
2
41
504.203357
4
3
537.893395
4
2
42
503.818627
4
-8
538.319215
4
-3
43
503.434422
4
0
538.745471
4
-2
44
503.050743
4
-11
539.172159
4
-5
45
502.667589
4
8
539.599279
4
*
46
502.284961
4
1
540.026829
4
-2
47
501.902860
4
-4
540.454807
4
7
48
501.521285
4
2
540.883211
4
*
49
501.140237
4
5
541.312039
4
1
50
500.759717
4
1
541.741291
4
0
51
500.379724
4
1
542.170963
4
10
52
500.000260
4
7
542.601054
4
-3
53
499.621324
4
-4
543.031562
4
4
54
499.242916
4
*
543.462486
4
-7
55
498.865037
4
4
543.893823
4
-2
56
498.487686
4
0
544.325571
4
-6
57
498.110865
4
*
544.757729
4
1
58
497.734574
4
-6
545.190295
4
-5
59
497.358812
4
*
545.623267
4
3
60
496.983579
4
-3
546.056642
4
-11
61
496.608877
4
-4
546.490419
4
0
62
496.234704
4
0
546.924596
4
1
63
495.861062
4
-11
547.359171
4
10
64
495.487949
4
8
547.794142
4
2
65
495.115367
4
9
548.229507
4
6
66
494.743316
5
-4
548.665263
4
-6
67
494.371795
5
*
549.101409
4
-1
68
494.000804
5
*
549.537943
4
3
69
493.630344
5
2
549.974862
4
3
70
493.260414
6
0
550.412164
4
5
71
551.287911
4
-10
72
551.726351
5
*
73
552.165166
5
-4
74
552.604353
5
-4
75
553.043911
5
1
76
553.483838
6
3
P and R branches. Uncertainty Unc and difference are given in units of An asterisk in the column denotes a line with zero weight.
Table 5
Calculated Wave Numbers (cm-1) in the Q
Branch of the
Band by the Second-Order Polynomial Fita
J
J
1
520.423038
-7
39
521.136707
12
2
520.424875*
-14
40
521.173252
5
3
520.427631
7
41
521.210699
4
4
520.431305
-10
42
521.249050*
-33
5
520.435897
0
43
521.288302
-5
6
520.441408
6
44
521.328455
-9
7
520.447836
-10
45
521.369509
-4
8
520.455183
-4
46
521.411462*
77
9
520.463448
-5
47
521.454313
4
10
520.472630
-5
48
521.498062
-4
11
520.482730
-5
49
521.542708
-12
12
520.493747
-6
50
521.588250
-8
13
520.505681
-5
51
521.634686
-6
14
520.518533
-3
52
521.682017
-2
15
520.532300
2
53
521.730241*
63
16
520.546984
1
54
521.779357
-1
17
520.562584
6
55
521.829364
-5
18
520.579100
0
56
521.880261
-3
19
520.596531
2
57
521.932047
-1
20
520.614878
9
58
521.984721
-1
21
520.634138
1
59
522.038281
-3
22
520.654314
0
60
522.092728*
56
23
520.675402
1
61
522.148059
-1
24
520.697405
-4
62
522.204274
-3
25
520.720320
-2
63
522.261372
10
26
520.744148
-10
64
522.319350*
-61
27
520.768888
7
65
522.378209
-5
28
520.794540
10
66
522.437946
0
29
520.821102
9
67
522.498561
-1
30
520.848575*
14
68
522.560053
4
31
520.876958
9
69
522.622419
3
32
520.906251
11
70
522.685660
1
33
520.936452
12
71
522.749773
-2
34
520.967561*
-16
72
522.814757*
20
35
520.999578
13
73
522.880612*
35
36
521.032502*
15
74
522.947335
13
37
521.066331*
18
75
523.014925*
28
76
523.083380
-7
Difference is given in units of An asterisk denotes a line with zero weight. The uncertainty (one Std) for the best peaks, when is At the end of the branch the uncertainty is
Table 6
Calculated Wave Numbers (cm-1) of the Band from the Eighth-Order Polynomial Fit with Uncertainties (Unc) and Differences between Observed and Calculated Values (O-C)a
J
Unc
Unc
1
526.213722
7
*
527.434604
7
*
2
525.808269
6
-2
527.843069
7
*
3
525.403572
6
-18
528.252286
3
*
4
524.999631
6
*
528.662253
7
25
5
524.596449
6
-13
529.072971
7
12
6
524.194027
6
-11
529.484439
6
-14
7
529.896659
6
3
8
523.391473
6
1
530.309630
6
-13
9
522.991345
6
12
530.723353
6
*
10
522.591987
6
18
531.137828
6
*
11
522.193400
6
-17
531.553057
6
18
12
521.795588
6
0
531.969040
6
-10
13
521.398553
6
*
532.385780
6
-9
14
521.002300
6
*
532.803277
6
11
15
520.606831
6
-1
533.221532
6
3
16
520.212150
6
-10
533.640549
6
-6
17
519.818261
6
2
534.060328
6
2
18
519.425168
6
8
534.480873
6
11
19
519.032875
6
10
534.902185
6
*
20
518.641386
6
3
535.324267
6
-7
21
518.250705
6
4
535.747121
6
-2
22
517.860838
6
-9
536.170752
6
-3
23
517.471790
6
17
536.595161
6
-5
24
517.083565
6
-10
537.020353
6
12
25
516.696168
6
2
537.446330
6
15
26
516.309606
6
-7
537.873097
6
6
27
515.923884
6
-3
538.300657
6
1
28
515.539008
6
7
538.729015
6
-9
29
515.154983
7
*
539.158175
6
*
30
514.771816
7
21
539.588140
6
-7
31
540.018917
6
-4
32
514.008083
7
-2
540.450510
6
-20
33
540.882924
6
*
34
513.247861
7
-12
541.316164
6
21
35
512.869084
7
-13
541.750236
6
-24
36
512.491207
7
*
542.185145
6
17
37
512.114237
7
-4
542.620898
6
-2
38
511.738182
7
*
543.057500
6
-7
39
511.363049
7
*
543.494958
6
-1
40
510.988847
7
3
543.933277
6
-13
41
510.615584
8
*
544.372466
6
-16
42
510.243268
8
-3
544.812530
6
11
43
509.871908
8
*
545.253476
6
3
44
509.501513
9
*
545.695312
6
11
45
509.132091
10
11
546.138045
6
-1
46
508.763652
10
-1
546.581683
6
29
47
508.396206
11
*
547.026233
6
-13
48
508.029760
12
*
547.471703
7
3
49
507.664325
12
*
547.918101
7
16
50
507.299911
13
*
548.365436
7
6
51
506.936526
13
*
548.813715
7
-5
52
506.574182
13
*
549.262947
7
-20
53
506.212887
13
*
549.713141
8
*
54
505.852653
13
*
550.164306
8
0
55
505.493488
13
*
550.616450
8
-5
56
505.135404
15
-1
551.069583
8
*
P and R branches. Uncertainty Unc and Difference are given in units of An asterisk in the column denotes a line with zero weight.
Table 7
Calculated Wave Numbers (cm-1) in the Q Branch of the
Band by the Second-Order Polynomial Fita
J
J
6
526.626854
3
37
526.866315
9
7
526.629167*
-28
38
526.880508
-3
8
526.631813
6
39
526.895169
-10
9
526.634795
-3
40
526.910305
6
10
526.638115
7
41
526.925923
-10
11
526.641773*
-17
42
526.942032*
-18
12
526.645772
-2
43
526.958640
-12
13
526.650114
5
44
526.975754
-9
14
526.654802
-8
45
526.993384
-1
15
526.659838
-8
46
527.011537
10
16
526.665224*
-19
47
527.030223*
-24
17
526.670965*
17
48
527.049449
3
18
526.677062
-4
49
527.069226
7
19
526.683520
-5
50
527.089563*
-91
20
526.690342*
65
51
527.110468*
19
21
526.697531
6
52
527.131952*
-26
22
526.705091
-11
53
527.154024
4
23
526.713027
6
54
527.176694
-4
24
526.721343
-2
55
527.199971
-2
25
526.730043
1
56
527.223867
-5
26
526.739132
-11
57
527.248390*
18
27
526.748614
6
58
527.273552
1
28
526.758496
8
59
527.299362*
21
29
526.768782
-3
60
527.325832
3
30
526.779477
-1
61
527.352971*
53
31
526.790588
-2
62
527.380791*
71
32
526.802120
6
63
527.409301
0
33
526.814079
4
64
527.438514
2
34
526.826471
3
65
527.468438*
-90
35
526.839304
8
66
527.499086*
-73
36
526.852583*
-12
67
527.530467
-1
Difference is given in units of An asterisk in the column denotes a line with zero weight. The uncertainty (one Std) for the best peaks, when is At the end of the branch the uncertainty is
Tables (7)
Table 1
Polynomial Coefficients
from the Fit of OCS Band a
Coefficient
a
1047.04205241 (103)
Std
n
119
The uncertainty (one Std) in the last digits is given in parentheses.
Table 2
Calculated Wave Numbers (cm-1) in the
Band with the Uncertainties (Unc) and Differences between Observed and Calculated Values (O-C) from the Eighth-Order Polynomial Fita
J
Unc
Unc
0
1047.4490133
14
52
1
1046.6363390
14
-73
1047.8572207
14
*
2
1046.2318742
14
-56
1048.2666741
14
2
3
1045.8286591
14
*
1048.6773727
14
*
4
1045.4266951
14
-41
1049.0893164
13
-36
5
1045.0259837
13
*
1049.5025047
13
*
6
1044.6265267
13
-15
1049.9169377
13
28
7
1044.2283258
13
95
1050.3326155
13
1
8
1043.8313832
13
*
1050.7495382
13
-47
9
1043.4357009
13
*
1051.1677065
13
-46
10
1043.0412813
13
*
1051.5871207
13
83
11
1042.6481271
13
29
1052.0077818
13
68
12
1042.2562407
13
66
1052.4296906
13
22
13
1041.8656251
13
-53
1052.8528483
13
-47
14
1041.4762833
12
-10
1053.2772560
13
-12
15
1041.0882185
12
29
1053.7029153
13
3
16
1040.7014341
12
14
1054.1298278
13
23
17
1040.3159334
12
-37
1054.5579951
13
-42
18
1039.9317203
12
-37
1054.9874194
13
*
19
1039.5487986
12
35
1055.4181026
13
-22
20
1039.1671724
12
10
1055.8500471
13
10
21
1038.7868457
12
-99
1056.2832554
13
-31
22
1038.4078231
12
30
1056.7177300
13
70
23
1038.0301091
12
33
1057.1534739
13
*
24
1037.6537083
12
8
1057.5904900
13
*
25
1037.2786258
12
-38
1058.0287815
13
-9
26
1036.9048665
12
12
1058.4683518
13
57
27
1036.5324358
12
28
1058.9092043
13
-31
28
1036.1613391
12
-33
1059.3513428
13
1
29
1035.7915819
12
4
1059.7947712
13
36
30
1035.4231702
12
50
1060.2394935
13
29
31
1035.0561098
12
-5
1060.6855141
13
-7
32
1034.6904070
12
-37
1061.1328372
13
-24
33
1034.3260680
12
14
1061.5814676
13
-51
34
1033.9630994
12
54
1062.0314100
13
-57
35
1033.6015078
12
-44
1062.4826693
13
9
36
1033.2413002
12
*
1062.9352508
13
45
37
1032.8824835
12
25
1063.3891597
13
*
38
1032.5250651
13
-17
1063.8444015
13
49
39
1032.1690523
13
3
1064.3009819
13
24
40
1031.8144526
13
35
1064.7589068
13
-31
41
1031.4612739
13
2
1065.2181821
13
-54
42
1031.1095241
13
4
1065.6788140
13
-32
43
1030.7592112
13
21
1066.1408088
14
-27
44
1030.4103436
14
-8
1066.6041731
14
10
45
1030.0629296
14
-55
1067.0689135
14
18
46
1029.7169778
14
38
1067.5350368
14
*
47
1029.3724971
14
*
1068.0025500
14
48
48
1029.0294962
14
-70
1068.4714602
14
16
49
1028.6879843
14
*
1068.9417746
14
-20
50
1028.3479705
14
-15
1069.4135007
14
-1
51
1028.0094643
14
-50
1069.8866459
14
-44
52
1027.6724749
14
30
1070.3612179
14
-24
53
1027.3370122
14
-25
1070.8372243
14
-12
54
1027.0030857
14
-1
1071.3146732
14
3
55
1026.6707054
14
34
1071.7935724
15
-17
56
1026.3398812
14
6
1072.2739300
15
29
57
1026.0106231
14
17
1072.7557541
16
75
58
1025.6829413
14
73
1073.2390529
16
*
59
1025.3568461
15
-19
1073.7238347
17
54
60
1025.0323476
15
30
1074.2101078
18
*
61
1024.7094563
16
-6
1074.6978804
19
54
62
1024.3881826
17
-51
1075.1871610
19
*
63
1024.0685369
17
*
1075.6779580
19
-47
64
1023.7505297
18
-14
1076.1702796
20
-85
65
1023.4341714
18
46
1076.6641343
19
*
66
1023.1194726
19
4
1077.1595304
19
*
67
1022.8064436
19
*
1077.6564761
19
-14
68
1022.4950949
20
-39
1078.1549795
19
-26
69
1022.1854369
21
*
1078.6550487
21
83
70
1021.8774798
23
*
1079.1566918
25
-67
71
1021.5712338
28
-43
1079.6599165
31
42
72
1021.2667090
34
44
1080.1647305
41
*
An asterisk in the O–C column denotes a line with zero weight. Uncertainty Unc
and difference O–C are given in units of
Table 3
Polynomial Coefficients with Standard Errors from the Fit of Bands
and a
Coefficient
520.42212247 (96)
526.6199299 (36)
0.405960585 (27)
Std
n
136
82
The uncertainty (one Std) in the last digits is given in parentheses.
Table 4
Calculated Wave Numbers (cm-1) of the
Band with Uncertainties (Unc) and Differences Between Observed and Calculated Values (O-C) from the Sixth-Order Polynomial Fita
J
Unc
Unc
0
520.828330
4
6
1
521.235031
4
-3
2
519.611191
4
-11
521.642223
4
-5
3
519.206469
4
1
522.049907
4
-3
4
518.802245
4
2
522.458080
4
5
5
518.398518
4
9
522.866742
4
-3
6
517.995291
4
-4
523.275892
4
-3
7
517.592564
4
-8
523.685529
4
7
8
517.190338
4
0
524.095650
4
0
9
516.788615
4
7
524.506256
4
1
10
516.387394
4
7
524.917344
4
-4
11
515.986677
4
-4
525.328915
4
-2
12
515.586465
4
-2
525.740965
4
3
13
515.186759
4
-6
526.153495
4
4
14
514.787559
4
8
526.566503
4
0
15
514.388866
4
*
526.979988
4
1
16
513.990682
4
-3
527.393948
4
-5
17
513.593007
4
*
527.808382
4
1
18
513.195842
4
3
528.223289
4
2
19
512.799187
4
1
528.638668
4
2
20
512.403043
4
-1
529.054517
4
6
21
512.007412
4
2
529.470834
4
-8
22
511.612293
4
-2
529.887619
4
5
23
511.217689
4
7
530.304870
4
-1
24
510.823598
4
-4
530.722585
4
*
25
510.430022
4
0
531.140764
4
-11
26
510.036962
4
-12
531.559404
4
5
27
509.644419
4
3
531.978505
4
-5
28
509.252392
4
3
532.398065
4
12
29
508.860883
4
1
532.818082
4
3
30
508.469892
4
-6
533.238554
4
5
31
508.079420
4
4
533.659481
4
-6
32
507.689468
4
6
534.080861
4
-1
33
507.300035
4
-9
534.502692
4
-5
34
506.911123
4
-2
534.924973
4
-1
35
506.522732
4
0
535.347702
4
1
36
506.134862
4
2
535.770877
4
0
37
505.747515
4
-1
536.194497
4
-4
38
505.360690
4
6
536.618561
4
-1
39
504.974389
4
2
537.043066
4
4
40
504.588611
4
5
537.468011
4
2
41
504.203357
4
3
537.893395
4
2
42
503.818627
4
-8
538.319215
4
-3
43
503.434422
4
0
538.745471
4
-2
44
503.050743
4
-11
539.172159
4
-5
45
502.667589
4
8
539.599279
4
*
46
502.284961
4
1
540.026829
4
-2
47
501.902860
4
-4
540.454807
4
7
48
501.521285
4
2
540.883211
4
*
49
501.140237
4
5
541.312039
4
1
50
500.759717
4
1
541.741291
4
0
51
500.379724
4
1
542.170963
4
10
52
500.000260
4
7
542.601054
4
-3
53
499.621324
4
-4
543.031562
4
4
54
499.242916
4
*
543.462486
4
-7
55
498.865037
4
4
543.893823
4
-2
56
498.487686
4
0
544.325571
4
-6
57
498.110865
4
*
544.757729
4
1
58
497.734574
4
-6
545.190295
4
-5
59
497.358812
4
*
545.623267
4
3
60
496.983579
4
-3
546.056642
4
-11
61
496.608877
4
-4
546.490419
4
0
62
496.234704
4
0
546.924596
4
1
63
495.861062
4
-11
547.359171
4
10
64
495.487949
4
8
547.794142
4
2
65
495.115367
4
9
548.229507
4
6
66
494.743316
5
-4
548.665263
4
-6
67
494.371795
5
*
549.101409
4
-1
68
494.000804
5
*
549.537943
4
3
69
493.630344
5
2
549.974862
4
3
70
493.260414
6
0
550.412164
4
5
71
551.287911
4
-10
72
551.726351
5
*
73
552.165166
5
-4
74
552.604353
5
-4
75
553.043911
5
1
76
553.483838
6
3
P and R branches. Uncertainty Unc and difference are given in units of An asterisk in the column denotes a line with zero weight.
Table 5
Calculated Wave Numbers (cm-1) in the Q
Branch of the
Band by the Second-Order Polynomial Fita
J
J
1
520.423038
-7
39
521.136707
12
2
520.424875*
-14
40
521.173252
5
3
520.427631
7
41
521.210699
4
4
520.431305
-10
42
521.249050*
-33
5
520.435897
0
43
521.288302
-5
6
520.441408
6
44
521.328455
-9
7
520.447836
-10
45
521.369509
-4
8
520.455183
-4
46
521.411462*
77
9
520.463448
-5
47
521.454313
4
10
520.472630
-5
48
521.498062
-4
11
520.482730
-5
49
521.542708
-12
12
520.493747
-6
50
521.588250
-8
13
520.505681
-5
51
521.634686
-6
14
520.518533
-3
52
521.682017
-2
15
520.532300
2
53
521.730241*
63
16
520.546984
1
54
521.779357
-1
17
520.562584
6
55
521.829364
-5
18
520.579100
0
56
521.880261
-3
19
520.596531
2
57
521.932047
-1
20
520.614878
9
58
521.984721
-1
21
520.634138
1
59
522.038281
-3
22
520.654314
0
60
522.092728*
56
23
520.675402
1
61
522.148059
-1
24
520.697405
-4
62
522.204274
-3
25
520.720320
-2
63
522.261372
10
26
520.744148
-10
64
522.319350*
-61
27
520.768888
7
65
522.378209
-5
28
520.794540
10
66
522.437946
0
29
520.821102
9
67
522.498561
-1
30
520.848575*
14
68
522.560053
4
31
520.876958
9
69
522.622419
3
32
520.906251
11
70
522.685660
1
33
520.936452
12
71
522.749773
-2
34
520.967561*
-16
72
522.814757*
20
35
520.999578
13
73
522.880612*
35
36
521.032502*
15
74
522.947335
13
37
521.066331*
18
75
523.014925*
28
76
523.083380
-7
Difference is given in units of An asterisk denotes a line with zero weight. The uncertainty (one Std) for the best peaks, when is At the end of the branch the uncertainty is
Table 6
Calculated Wave Numbers (cm-1) of the Band from the Eighth-Order Polynomial Fit with Uncertainties (Unc) and Differences between Observed and Calculated Values (O-C)a
J
Unc
Unc
1
526.213722
7
*
527.434604
7
*
2
525.808269
6
-2
527.843069
7
*
3
525.403572
6
-18
528.252286
3
*
4
524.999631
6
*
528.662253
7
25
5
524.596449
6
-13
529.072971
7
12
6
524.194027
6
-11
529.484439
6
-14
7
529.896659
6
3
8
523.391473
6
1
530.309630
6
-13
9
522.991345
6
12
530.723353
6
*
10
522.591987
6
18
531.137828
6
*
11
522.193400
6
-17
531.553057
6
18
12
521.795588
6
0
531.969040
6
-10
13
521.398553
6
*
532.385780
6
-9
14
521.002300
6
*
532.803277
6
11
15
520.606831
6
-1
533.221532
6
3
16
520.212150
6
-10
533.640549
6
-6
17
519.818261
6
2
534.060328
6
2
18
519.425168
6
8
534.480873
6
11
19
519.032875
6
10
534.902185
6
*
20
518.641386
6
3
535.324267
6
-7
21
518.250705
6
4
535.747121
6
-2
22
517.860838
6
-9
536.170752
6
-3
23
517.471790
6
17
536.595161
6
-5
24
517.083565
6
-10
537.020353
6
12
25
516.696168
6
2
537.446330
6
15
26
516.309606
6
-7
537.873097
6
6
27
515.923884
6
-3
538.300657
6
1
28
515.539008
6
7
538.729015
6
-9
29
515.154983
7
*
539.158175
6
*
30
514.771816
7
21
539.588140
6
-7
31
540.018917
6
-4
32
514.008083
7
-2
540.450510
6
-20
33
540.882924
6
*
34
513.247861
7
-12
541.316164
6
21
35
512.869084
7
-13
541.750236
6
-24
36
512.491207
7
*
542.185145
6
17
37
512.114237
7
-4
542.620898
6
-2
38
511.738182
7
*
543.057500
6
-7
39
511.363049
7
*
543.494958
6
-1
40
510.988847
7
3
543.933277
6
-13
41
510.615584
8
*
544.372466
6
-16
42
510.243268
8
-3
544.812530
6
11
43
509.871908
8
*
545.253476
6
3
44
509.501513
9
*
545.695312
6
11
45
509.132091
10
11
546.138045
6
-1
46
508.763652
10
-1
546.581683
6
29
47
508.396206
11
*
547.026233
6
-13
48
508.029760
12
*
547.471703
7
3
49
507.664325
12
*
547.918101
7
16
50
507.299911
13
*
548.365436
7
6
51
506.936526
13
*
548.813715
7
-5
52
506.574182
13
*
549.262947
7
-20
53
506.212887
13
*
549.713141
8
*
54
505.852653
13
*
550.164306
8
0
55
505.493488
13
*
550.616450
8
-5
56
505.135404
15
-1
551.069583
8
*
P and R branches. Uncertainty Unc and Difference are given in units of An asterisk in the column denotes a line with zero weight.
Table 7
Calculated Wave Numbers (cm-1) in the Q Branch of the
Band by the Second-Order Polynomial Fita
J
J
6
526.626854
3
37
526.866315
9
7
526.629167*
-28
38
526.880508
-3
8
526.631813
6
39
526.895169
-10
9
526.634795
-3
40
526.910305
6
10
526.638115
7
41
526.925923
-10
11
526.641773*
-17
42
526.942032*
-18
12
526.645772
-2
43
526.958640
-12
13
526.650114
5
44
526.975754
-9
14
526.654802
-8
45
526.993384
-1
15
526.659838
-8
46
527.011537
10
16
526.665224*
-19
47
527.030223*
-24
17
526.670965*
17
48
527.049449
3
18
526.677062
-4
49
527.069226
7
19
526.683520
-5
50
527.089563*
-91
20
526.690342*
65
51
527.110468*
19
21
526.697531
6
52
527.131952*
-26
22
526.705091
-11
53
527.154024
4
23
526.713027
6
54
527.176694
-4
24
526.721343
-2
55
527.199971
-2
25
526.730043
1
56
527.223867
-5
26
526.739132
-11
57
527.248390*
18
27
526.748614
6
58
527.273552
1
28
526.758496
8
59
527.299362*
21
29
526.768782
-3
60
527.325832
3
30
526.779477
-1
61
527.352971*
53
31
526.790588
-2
62
527.380791*
71
32
526.802120
6
63
527.409301
0
33
526.814079
4
64
527.438514
2
34
526.826471
3
65
527.468438*
-90
35
526.839304
8
66
527.499086*
-73
36
526.852583*
-12
67
527.530467
-1
Difference is given in units of An asterisk in the column denotes a line with zero weight. The uncertainty (one Std) for the best peaks, when is At the end of the branch the uncertainty is