Table I
Abundances and constants of states leading to satellite bands.a
Isotopic molecule or state Abundance % B 0 −(B 0 )s cm−1 Approximate shift on vibration cm−1 298°K 333°K (ν 1 )s −ν 1 (ν 2 )s −ν 1 (ν 3 )s −ν 3 N15 N14 O16 0.37 0.37 −0.01415 15.4 3.6 22.1 N14 N15 O16 0.37 0.37 −0.00003 4.0 13.3 46.1 N14 N14 O18 0.20 0.20 −0.02344 39.4 4.6 5.7 (2ν 2 0 )s 0.35 0.65 0.00090 (2ν 2 2 )s 0.67 1.25 0.00114 (ν 1 )s 0.20 0.38 −0.00176
a s refers to the standard isotopic species N
14 N
14 O
16 .
Table II
Ground state rotational constants.
B 0 (cm−1 )Stand. dev. D 0 (cm−1 ×107 )Stand. dev. Microwave 0.4190106 0.00000012 1.7892 0.0057 Infrared 0.4190152 0.0000201 1.7898 0.0344 Combined 0.4190153 0.0000156 1.7879 0.0301
Table III
Rotational constants and state origins.
v 1 v 2 l v 3 G 0 cm−1 B −B 0 10−5 cm−1 D −D 0 10−8 cm−1 Lower states combining A. Lower states 0 0 0 0 (41901.1) (17.89) 0 11c 0 588.773 16.65 0 0 11d 0 95.83 0 0 20 0 1168.188 90.2 5.8 0 22 0 1177.78 (114.0) (−2.9) 1 0 0 1284.966 −176.0 0 B. Upper states measured with high accuracy 1 20 0 2462.023 −88.5 5.3 0 2 0 0 2563.358 −340.5 −1.4 0 0 20 1 3364.016 −247.9 5.8 0, ν 2 1 0 1 3480.852 −523.3 −0.8 0, ν 2 0 11c 1 2798.328 −324.6 0 0 0 11d 1 −247.1 0 1 31c 0 3046.243 −126.3 3.0 0, ν 2 1 31d 0 38.1 4.5 0, ν 2 2 11c 0 3165.879 −318.3 −1.8 0, ν 2 2 11d 0 −209.7 −2.2 0, ν 2 0 31c 1 3931.289 −274.8 3.0 ν 2 ,2ν 2 0 0 31d 1 −130.2 3.0 ν 2 ,(2ν 2 2 ) 1 11c 1 4062.023 −495.8 0 ν 2 1 11d 1 −405.9 0 ν 2 0 22c 1 3373.180 −226.3 −5.7 ν 2 0 22d 1 0 ν 2 C. Less accurately measured states 1 40 0 3620.99 −36 13 0, (ν 2 ), 2ν 2 0 2 20 0 3748.29 −281 5 0, (ν 2 ), ν 1 3 0 0 3836.44 −500 −2.6 0, ν 1 0 0 2 4417.46 −688 0 ν 1 0 40 1 4491.68 −181 6 2ν 2 0 1 20 1 4630.23 −438 0 2ν 2 0 , ν 1 2 0 1 4730.95 −687 0 ν 1 0 51 0 2897.78 ⋯ ⋯ (0) 1 51c 0 4198.00 −113 5 ν 2 1 51d 0 120 0 ν 2 2 31c 0 4335.80 −287 0 ν 2 2 31d 0 −117 0 ν 2 3 11c 0 4446.34 −452 0 ν 2 3 11d 0 −324 0 ν 2 1 42 0 3631.68 8 (−2.9) 2ν 2 2 2 22 0 3766.09 −181 (−2.9) 2ν 2 2 0 42 1 4499.78 −153 (−2.9) 2ν 2 2 1 22 1 4642.54 −381 (−2.9) 2ν 2 2 3 22 0 5053.68 −374 (−2.9) 2ν 2 2 0 33 1 3948.16 (2ν 2 2 )
Table IV
Calculated and observed wave numbers (cm−1 ) in ∑–∑ bands.
120 0 200 020 1 101 P R P R P R P R J ″Calc. O-C Calc. O-C Calc. O-C Calc. O-C Calc. O-C Calc. O-C Calc. O-C Calc. O-C 0 ⋯ ⋯ 2462.859 1 ⋯ ⋯ 2564.189 9 ⋯ ⋯ 3364.849 21 ⋯ ⋯ 3481.680 10 1 2461.185 15 63.694 4 2562.520 10 65.014 4 3363.178 2 65.677 c 3480.014 16 82.497 7 2 60.345 5 64.526 14 61.675 15 65.831 11 62.335 c 66.500 c 79.166 4 83.303 33 b 3 59.504 4 65.357 3 60.823 3 66.642 12 61.487 c 67.319 1 78.307 13 84.099 c 4 58.660 0 66.186 6 59.965 15 67.446 14 60.634 14 68.132 12 77.437 3 84.885 5 5 2457.815 5 2467.013 3 2559.100 10 2568.243 7 3359.776 13 3368.940 0 3476.557 7 3485.660 c 6 56.968 12 67.839 1 58.228 8 69.033 13 58.914 14 69.743 3 75.667 3 86.425 15 7 56.120 0 68.663 11 57.349 9 69.817 7 58.046 14 70.541 1 74.766 4 87.179 41b 8 55.269 1 69.484 4 56.464 4 70.594 14 57.173 13 71.334 4 73.855 5 87.923 c 9 54.417 3 70.304 4 55.572 2 71.364 4 56.296 6 72.122 8 72.934 16 88.656 16 10 2453.563 3 2471.122 2 2554.673 3 2572.127 3 3355.413 13 3372.905 15 3472.002 8 3489.379 1 11 52.707 7 71.938 2 53.766 4 72.882 12 54.525 15 73.683 3 71.059 11 90.091 11 12 51.850 10 72.753 7 52.853 3 73.631 9 53.633 7 74.456 14 70.106 16 90.792 18 13 50.990 0 73.565 5 51.934 6 74.374 4 52.735 5 75.223 3 69.143 3 91.484 4 14 50.130 10 74.375 5 51.008 12 75.110 0 51.833 3 75.986 14 68.170 20 b 92.164 4 15 2449.267 3 2475.184 6 2550.076 4 2575.839 1 3350.925 5 3376.743 3 3467.186 16 3492.835 25b 16 48.402 2 75.990 0 49.136 6 76.561 1 50.012 2 77.495 5 66.191 1 93.494 6 17 47.535 5 76.794 4 48.190 0 77.276 4 49.095 15 b 78.242 8 65.186 14 94.144 6 18 46.667 23b 77.596 4 47.237 3 77.983 3 48.172 18b 78.983 3 64.171 9 94.782 8 19 45.796 4 78.397 7 46.277 7 78.685 5 47.244 6 79.719 11 63.146 4 95.410 20 b 20 2444.925 5 2479.195 5 2545.311 11 2579.380 0 3346.311 1 3380.450 0 3462.110 30 b 3496.028 12 21 44.051 19b 79.991 9 44.338 2 80.068 2 45.373 3 81.176 4 61.064 16 96.635 c 22 43.174 4 80.784 4 43.359 9 80.749 11 44.430 10 81.896 4 60.007 7 97.232 2 23 42.296 6 81.576 4 42.373 22 81.423 13 43.481 11 82.610 10 58.940 0 97.818 2 24 41.416 4 82.365 15 41.380 0 82.091 11 b 42.527 7 83.320 0 57.863 7 98.393 13 25 2440.534 14 2483.152 2 2540.380 10 2582.751 9 3341.568 12 3384.023 7 3456.776 4 3498.958 2 26 39.650 9 83.936 4 39.375 5 83.405 5 40.604 4 84.721 1 55.678 8 99.513 17 27 38.763 3 84.718 12 38.362 8 84.052 2 39.635 5 85.414 6 54.570 10 3500.057 17 b 28 37.875 5 85.498 2 37.343 3 84.692 8 38.660 10 86.101 1 53.452 28 00.591 9 29 36.984 6 86.275 5 36.318 2 85.325 5 37.680 0 86.782 2 52.323 7 01.114 4 30 2436.092 8 2487.050 10 2535.285 5 2585.954 21 b 3336.694 26b 3387.457 3 3451.184 4 01.626 c 31 35.197 13 87.823 7 34.246 4 86.571 9 35.703 13 88.127 3 50.035 5 02.128 12 32 34.300 30b 88.593 3 33.201 1 87.184 4 34.707 c 88.791 1 48.876 46 b 02.620 10 33 33.400 20b 89.360 0 32.149 1 87.791 1 33.705 15 89.449 1 47.706 6 03.101 c 34 32.499 1 90.124 16 31.091 9 88.390 10 32.697 13 90.100 0 46.526 6 03.571 c 35 2431.595 25b 2490.885 5 2530.025 15 b 2588.983 13 b 3331.684 14 3390.747 7 3445.336 c 3504.031 9 36 30.689 1 91.644 14 28.954 24 b 89.569 11b 30.665 15 91.387 13 44.136 6 04.481 9 37 29.779 11 92.401 1 27.877 7 b 90.149 8 29.641 9 92.020 10 42.925 15 04.920 c 38 28.868 2 93.153 7 26.793 3 90.721 1 28.610 30 b 92.648 c 41.705 5 05.348 12 39 27.955 5 93.904 4 25.702 2 91.287 17 b 27.575 c 93.270 20 40.474 14 05.766 14 40 2427.038 18 b 2494.652 2 2524.605 5 2591.846 4 3326.533 c 3393.885 5 3439.233 3 3506.174 4 41 26.120 20b 95.396 4 23.501 7 92.398 20 b 25.485 5 94.494 4 37.982 2 06.571 9 42 25.198 8 96.137 7 22.392 14 92.944 4 24.431 c 95.096 6 36.721 11 06.957 8 43 24.274 4 96.875 5 21.276 8 93.483 13 23.372 12 95.692 2 35.449 21 07.334 6 44 23.347 7 97.609 11 20.154 4 94.015 5 22.306 4 96.281 12 34.168 22 07.700 10 45 2422.417 17 2498.342 8 2519.025 5 2594.541 1 3321.235 5 3396.865 5 3432.876 14 3508.055 35 a 46 21.484 4 99.069 1 17.890 10 95.060 0 20.157 3 97.441 c 31.575 15 08.400 0 47 20.550 10 99.794 16b 16.749 1 95.573 5 19.073 13 98.011 21 30.263 33 a 08.734 c 48 19.611 11 2500.515 15b 15.602 2 96.079 21b 17.983 23 98.573 3 28.941 1 09.058 22 49 18.669 1 01.233 3 14.448 20 b 96.578 8 b 16.886 36 99.129 9 27.609 29 09.371 c 50 2501.947 13 2513.288 0 2597.071 9 3315.783 17b 3399.678 8 3426.268 2 3509.675 15 51 02.658 18 b 12.122 12 97.557 7 b 14.673 3 3400.220 40b 24.916 4 09.967 3 52 03.365 15 10.950 0 98.036 4 13.557 c 00.755 c 23.554 4 10.249 9 53 04.068 2 09.772 2 98.509 9 12.435 15 01.282 8 22.182 2 10.521 1 54 04.768 2 08.587 13 98.975 5 11.306 16 01.803 3 20.800 20 10.782 2 55 2505.462 2 2507.397 3 2599.435 15 3310.170 10 3402.316 c 3419.408 c 3511.033 13 56 06.153 27 06.200 20 b 99.888 12 09.027 7 02.821 29 18.007 37 b 11.274 24 57 06.840 10 04.998 1 2600.336 37 b 07.878 12 16.595 15 11.504 4 58 07.522 2 03.789 21b 00.776 16 b 06.721 9 15.174 14 11.724 4 59 02.574 c 01.210 10 05.558 c 13.742 22 11.933 3 60 2501.354 16b 2601.638 8 3304.387 33b 3412.300 0 3512.132 2 61 00.127 13 02.059 23 03.209 c 10.849 9 12.321 9 62 2498.894 6 02.474 6 02.024 4 09.388 c 12.499 1 63 97.655 35 b 02.882 c 00.832 2 07.917 27 b 12.667 17 64 96.412 2 03.283 3 06.437 7 12.824 4 65 2495.161 c 2603.679 21 3404.946 c 3512.972 8 66 93.905 5 c 04.068 c 03.446 c 13.109 1 67 01.936 4 13.235 5 68 00.416 c 13.352 12 69 3398.886 26 b 13.458 8 70 3513.553 3 71 13.639 1 72 13.714 16 73 13.779 31b 74 13.833 27b
a Interaction: extra lines at +0.125 (
R ) and +0.137 (
P ).
b Weak or blended lines.
c Heavily blended lines.
Table V
Calculated and observed wave numbers (cm−1 ) in π –π bands, 2500 cm−1 regions.a
Q =2457.47Q =2577.08131 0–011 0 211 0–011 0 J ″P cd R cd P cd R cd 1 ⋯ 2459.14 0 ⋯ 2578.69 0 2 2455.79 0 59.98 0 2575.42 0 79.59 0 3 54.95 1 60.81 0 74.57 1 80.40 0 4 54.10 0 61.64 0 73.71 c 81.20 1 5 53.25 1 62.46 0 72.85 2 82.01 1 6 2452.40 0 2463.29 1 2571.98 1 2582.80 4 b 7 51.55 1 64.11 3 71.10 1 83.58 0 8 50.70 1 64.93 c 70.21 0 84.37 0 9 49.85 1 65.69 0 65.80 1 69.33 0 85.14 0 10 48.99 0 66.50 1 66.63 1 68.42 0 85.92 1 P c P d R c R d R c R d 11 2448.09 1 2448.17 1 2467.30 1 2467.46 2 2567.52 1 2586.67 0 12 47.22 0 47.31 1 68.10 0 68.28 1 66.62 1 87.40 0 87.47 2 13 46.35 1 46.46 0 68.90 1 69.10 1 56.70 0 88.14 0 88.22 0 14 45.48 1 45.61 2 69.70 0 69.93 1 64.77 0 88.88 1 88.97 0 15 44.60 1 44.75 6 70.49 0 70.57 2 63.85 0 89.61 3 b 89.71 2 16 2443.71 0 2443.89 0 2471.28 1 2471.57 0 2562.91 0 2590.33 1 2590.45 1 17 42.83 0 43.04 0 71.06 1 72.38 0 61.97 0 91.05 0 91.18 0 18 41.94 0 42.18 1 72.85 1 73.20 2 61.03 0 91.76 1 91.90 c 19 41.05 0 41.31 1 73.63 c 74.01 1 60.08 0 92.46 3 b 92.62 0 20 40.16 0 40.45 c 74.40 2 c 74.82 1 59.12 1 93.16 0 93.33 1 P c P d 21 2439.27 1 2439.59 c 2475.17 2 c 2475.64 0 2558.15 2 2593.85 0 2594.04 2 b 22 38.37 1 38.72 c 75.94 c 76.45 0 57.13 2 57.23 1 94.54 0 94.73 0 23 37.47 0 37.86 c 76.71 c 77.26 0 56.15 1 56.25 1 95.22 0 95.43 0 24 36.56 0 36.99 c 77.47 2 78.07 1 55.16 0 55.28 0 95.89 0 96.12 2 b 25 35.65 0 36.12 c 78.23 2 78.87 1 54.16 0 54.29 0 96.55 2 b 96.80 1 26 2434.74 0 2435.25 c 2478.99 1 2479.67 0 2553.16 0 2553.30 0 2597.20 1 2597.47 1 27 33.83 1 34.38 c 79.75 8 b 80.48 0b 52.15 0 52.31 0 97.86 1 98.14 0 28 32.91 0 33.51 c 80.50 2 b 81.28 3 b 51.13 0 51.31 1 98.50 0b 98.80 0 29 31.99 2 32.63 3 81.25 0b 82.07 4 b 50.10 2 b 50.30 1 99.14 0 99.46 1 30 31.07 2 31.75 0 81.99 4b 82.87 2 49.08 c 49.29 2 99.77 0 2600.11 0 31 2430.15 1 2430.88 1 2482.73 2 2483.67 2 2548.04 2 2548.27 c 2600.39 1 b 2600.76 0 32 29.22 0 30.00 2 83.46 2 84.46 0 47.00 1 47.24 c 1.01 0 1.39 0 33 28.28 1 b 29.12 2 84.20 1 85.25 0 45.95 1 46.21 c 1.62 1 2.03 0 34 27.35 0b 28.23 4 b 84.93 2 86.04 2 44.90 1 45.18 0 2.23 0 2.66 1 35 26.41 5b 27.35 0b 85.66 1 86.83 0 43.84 0 44.14 1 2.82 1b 3.28 0 36 2425.47 1 2426.46 0b 2486.39 1 2487.61 0 2542.77 1 2543.09 1 2603.41 0 2603.89 2 b 37 24.53 1 25.58 5 87.11 c 88.40 1 41.69 1 42.04 1 b 04.00 0 4.50 c 38 23.58 3 24.69 1 87.82 1 89.18 0 40.61 0 40.98 0b 4.57 3 b 5.11 2b 39 22.63 4 23.80 2 88.54 c 89.96 1b 39.52 0 39.91 0 5.15 2 b 5.71 0 40 21.67 1 22.90 1 89.25 0 90.74 3 b 38.44 c 38.85 1 5.71 0 6.29 0 41 2420.72 6 2422.01 3 2489.96 1b 2491.51 c 2537.34 0b 2537.77 1 2606.27 2 2606.88 3 b 42 19.76 c 21.11 3 90.66 5b 92.28 2 36.24 c 36.69 1 6.82 3 7.46 0 43 18.79 3 20.21 91.36 0 93.05 0 35.13 0 30.61 0 7.37 2 8.03 1 b 44 34.01 1 34.52 3b 7.91 1 8.60 c 45 32.89 1 33.42 2 8.44 0 9.16 0 46 2031.76 3 b 2532.31 0 2608.96 1 2609.72 0 47 30.62 1 31.20 c 09.48 1 10.28 0 48 29.48 2 10.00 0 10.82 2b 49 28.34 0b 10.50 0 11.36 3 b 50 27.18 0b 11.00 2 11.89 c 51 2526.02 1 2611.50 1 2612.42 3 b 52 12.95 1
a b=weak or blended lines; c=heavily blended lines.
Table VI
Observed wave numbers (cm−1 ) in Δ–Δ bands.a
Q =2453.87Q =2588.38b Q =3322.05b Q =3464.65140 220 041 121 J ″P P R P R P R 2 3 4 2584.95 3468.82 5 69.59 6 83.19 70.36b 7 2582.31 2594.91 8 3471.87 9 80.55 96.39 3456.78 72.60 10 79.59b 3330.90 55.89b 73.35b 11 c 54.98b 74.07b 12 2577.85 2598.68 3311.57 3332.44 3454.01 13 76.93 w 33.16 53.02 3475.49 14 75.97 09.71b c 52.09 76.16 15 2600.92 w c 76.83 16 74.13 07.90b 35.45b c 17 2573.20 2602.39 3306.98 3336.23b 3449.15 3478.20 18 72.29 03.11 06.07 w c 19 05.17 c 79.47 20 70.33 04.54b 04.22 38.37b 46.04 80.12 21 05.24b 03.26b c 80.73 22 2605.93 3302.24b 3339.84b 3443.99 3481.34b 23 2567.46b 06.63 01.33 c 81.93 24 66.47b 07.35b 00.34 41.25b 41.86 c 25 2432.34 65.47b 08.02 3299.39 41.97b 40.78 83.13 26 31.38 64.50 08.64 98.40 39.64 83.70 27 2430.45 2563.50 2609.34 w 3438.59 3484.24 28 29.59 62.51 10.00b 3296.46 37.49 84.80 29 28.67 61.50 10.66 95.45 3344.14 36.34 30 27.71 60.48 11.33 94.47b 35.24b 85.89 31 59.48 11.93b 46.07 c 32 2558.43 2612.47b c 3486.83 33 13.21 3431.84b 87.38 34 13.83b c 35 14.47b 29.51 36 15.07 28.30 37 2615.69 3427.06 38 16.30 25.83 39 16.88 24.60b 39 17.47 w 90.71 41 22.01b 42 w 43 w 44 w 3491.89
a w=water lines; b=weak or blended lines; c=heavily blended lines.
Table VII
Fragmentary bands with lower state 2ν 2 0 .a
031 c 1–020 0 140 0–020 0 040 1–020 0 120 1–020 0 J ″P obs.P calc.P P R P R 6 3467.68b 7 2446.92 68.39 8 46.09 3454.98b 9 45.19 54.12 10 2754.37 44.29 3332.44b 11 53.47 43.46 33.16b 71.33 12 52.55 42.61 13 51.62 41.75 72.73 14 50.68 40.90 35.45b 49.35 73.43 15 49.74 40.02 3310.32 36.23b 48.41b 74.07b 16 2748.86 48.79 39.11 w 17 47.89 47.84 38.22 75.44 18 46.94 46.88 2437.24 38.37b 76.08 19 45.98 45.91 b 06.73 44.35 76.70 20 45.00 44.93 b 05.70 39.84b 43.33 77.29b 21 43.95 43.94 b 04.77 w 77.97 22 42.99 42.96 b 03.76 3341.25b 41.23 78.57 23 42.00 41.96 02.81 b 24 41.01 40.95 01.93 c 79.72 25 40.00 39.94 3300.83 c 26 39.00 38.92 3299.86 36.91 80.85 27 38.00 37.90 98.90b 35.79 81.34b 28 36.91 36.87 97.88b 34.68 c 29 35.88 35.82 96.95b 33.55 30 34.84 34.78 95.90b 32.40 83.01 31 33.77 33.72 3294.86b c 83.51 32 32.70 32.66 c 33 31.60 31.60 c 3484.49 34 30.49 30.52 w 35 29.40 29.44 3426.62 36 28.33 28.36 37 27.20 27.26 38 26.11 26.16 39 25.00 25.06 40 ⋯ 23.94 41 ⋯ 22.82 42 21.72 21.69 43 20.61 20.55 44 19.43 19.42 45 2718.34 2718.28
a w=water lines; b=weak or blended lines; c=heavily blended lines.
Table VIII
Bands with lower state ν 1 .a
300–100 201–100 002–100 J ″P R P R P R 0 1 3134.17 2 34.92 3 35.73 4 36.53 5 3450.75 3128.21 3137.28 6 2546.39 27.32 38.07 7 45.50 26.45 38.81 8 44.61 2558.72 53.02 25.51 39.55 9 43.75 53.75 26.64 40.28 10 2542.84 2560.24 3437.16 3123.69 3141.01 11 41.95 36.23 3455.18 41.72 12 41.07 35.24 55.89b 21.81 42.42 13 40.14 20.84 43.05 14 63.25 33.33 57.21b 19.89 43.79 15 2564.00 3432.40b c 3144.43 16 31.39 c 3117.93 45.11 17 2536.47 30.40b 3459.23 16.91 45.76 18 35.53 66.16 59.84 46.39 19 66.91 28.36 60.45b 14.88 47.00 20 2533.65 3427.32 3113.83 3147.62 21 32.68 3461.54b 12.82 48.22 22 25.24 11.78 48.88 23 30.74 2569.63 24.17b 10.70 49.42 24 29.74 23.11 3463.45b 09.68 49.97 25 2528.77 3422.01b 3108.60 3150.58 26 20.93 51.09 27 2572.29 19.83 06.40 51.67 28 18.72 3465.69 05.29 52.21 29 17.57 52.71 30 2523.81 3416.43 3466.65 3153.23 31 22.79 2574.95 15.38 53.71 32 21.76 75.58 14.18 67.68 54.24 33 20.75 76.19 54.66 34 19.71 11.87 68.72 3098.37 55.18 35 3410.65b 3097.23 3155.62 36 2517.64 09.50b 3469.59 56.03 37 16.56 08.30 94.80 56.50 38 07.10 93.54 39 05.96b 70.48
a b=weak or blended lines. c=heavily blended lines.
Table IX
Calculated and observed wave numbers (cm−1 ) in π –∑ bandsa
011 1 (o −c )×10−3 131 0 (o −c )×10−2 211 0 (o −c )×10−2 P Q R P R P R 0 ⋯ ⋯ 2799.160 1 ⋯ ⋯ 1 2797.490 1 2798.323 99.985 5 3045.40 c 3165.04 2 96.645 98.313 2800.803 4 44.56 c 64.20 c 3168.35 0 3 95.794 0 98.298 18 b 01.615 43.72 c 3049.58 0 63.35 c 69.16 2 4 94.937 7 98.279 17 b 02.421 1 42.88 c 50.37 4 62.49 c 69.94 1 5 2794.073 2 2798.254 12 b 2803.220 0 3042.03 c 3051.20 3 3161.63 c 3170.77 2 6 93.203 7 98.224 12 b 04.012 10 41.18 c 52.04 1 60.76 c 71.57 0 7 92.326 1 98.190 18 b 04.798 5 40.33 c 52.82 5 59.88 c 72.36 2 8 91.442 3 98.150 18 b 05.578 7 39.47 c 53.66 2 59.00 c 73.14 0 9 90.553 0 98.106 17 b 06.350 10 38.61 c 54.46 3 58.11 c 73.92 0 10 2789.656 5 2798.056 21 b 2807.117 2 3037.75 c 3055.27 2 3157.21 c 3174.68 2 11 88.754 10 98.002 21 b 07.877 1 36.89 c ⋯ 56.31 c 75.44 1 12 87.845 1 97.943 13 b 08.630 1 36.02 c 56.89 1 55.40 c 76.19 2 13 86.929 5 98.878 10 b 09.377 9 35.15 c 57.71 0 54.49 c 76.94 1 14 86.007 16 97.809 14 b 10.117 5 34.28 c 58.50 1 53.57 c 77.68 2 15 2785.079 10 2797.735 15 b 2810.851 3 3059.29 1 3178.40 1 16 84.144 2 97.656 23 b 11.578 12 60.09 1 79.15 1 17 83.202 7 97.572 10 b 12.298 3 60.86 3 79.87 1 18 82.255 97.483 6 13.012 2 61.68 0 80.59 0 19 81.301 4 97.389 2 13.720 4 62.45 1 81.30 1 20 2780.340 5 2797.291 2 2814.421 5 3063.23 1 3182.00 1 21 79.373 1 97.187 2 15.115 2 64.04 2 82.70 1 22 78.400 12 97.078 3 15.803 7 65.58 1 83.39 2 23 77.420 2 96.965 0 16.484 2 66.34 0 84.08 2 24 76.434 10 96.846 1 17.158 0 ⋯ 84.76 3 25 2775.442 6 2796.722 0 2817.826 2 3067.88 0 ⋯ 26 74.443 4 95.594 6 18.487 9 68.66 1 3186.09 1 27 73.438 0 96.461 3 19.142 0 69.43 2 86.75 2 28 72.426 10 96.322 0 19.790 0 70.16 1 87.41 2 29 71.408 4 96.179 3 20.431 5 70.92 0 88.06 0 30 2770.384 2 2796.031 3 2821.066 0 3071.66 1 3188.70 1 31 69.353 10 95.878 5 21.694 3 72.42 1 89.34 0 32 68.316 9 95.720 1 22.316 1 73.19 3 89.96 1 33 67.272 17 95.557 13 22.931 9 73.91 1 90.58 1 34 66.222 2 95.389 8 23.539 8 74.67 3 91.19 2 35 2765.166 5 2795.216 6 2824.141 10 3075.40 2 3191.80 0 36 64.104 4 95.038 12 24.736 10 76.14 2 92.41 0 37 63.035 9 94.855 5 25.324 7 76.80 5 93.01 0 38 61.960 7 94.668 9 25.906 12 77.53 5 93.58 0 39 60.878 0 94.475 4 26.481 1 78.24 6 94.18 0 40 2759.791 2 2794.277 5 2827.050 1 3078.94 8 3194.76 2 41 58.697 4 94.075 4 27.611 b ⋯ 95.33 1 42 57.596 2 93.867 1 28.166 10 80.44 1 95.90 4 43 56.490 2 93.655 5 28.715 5 96.46 4 44 55.377 1 93.437 4 29.257 5 97.01 1 45 2754.257 1 2793.215 5 2829.792 5 46 53.132 2 92.988 15 30.320 5 47 52.000 16 b 92.756 4 30.842 5 Q head:3046.24 3165.88 48 50.861 17 b 92.519 4 31.357 1 obs: 46.14 65.93 49 49.717 b 92.277 b 31.865 3 50 2748.566 6 2792.030 3 2832.366 0 51 47.409 18b 91.778 1 32.861 0 52 46.246 16b 91.521 b 33.349 1 53 45.076 33 91.259 13 b 33.831 3 54 43.900 47b 90.992 b 34.306 1 55 2742.718 1 2790.720 0 2834.774 6 56 41.530 10 90.444 12b 35.235 6 57 40.335 17b 90.162 17 b 35.689 7 58 39.134 12 36.137 2 59 37.927 b 36.578 18 60 2736.714 b 2837.012 19 61 35.494 6 37.440 16 62 34.269 11b 37.860 13 63 33.037 47 38.274 5 64 31.798 8 38.682 23b 65 2839.082 9 b 66 39.476 10 b
a b=weak or blended lines; c=heavily blended lines.
Table X
Calculated and observed wave numbers (cm−1 ) in Δ–π band, 022 1–011 0.a
P R c −c c −d d −d Q d − c Q c − d d −d 1 2 2784.392b 2784.388b 3 84.378b 84.368b 2787.707 13 4 2781.016 9 84.358b 84.343b 88.518 10 5 80.155 12 84.334b 84.310b 89.323 5 P c − c P d − d R c − c R d − d 6 2779.288 2 2784.305b 2784.272 7 2790.122 23 7 78.414 2 84.271b 84.227 7 90.917 8 8 77.565 12 b 77.508 14 84.232b 84.175 19 91.734 6 91.676 2 9 76.688 4 76.616 14 84.188b 84.118 24b 92.523 8 92.451 7 10 75.806 6 75.718 22 84.140 17 84.053 12 93.308 0 93.220 10 11 2774.920 0 2774.814 9 2784.086 c 2783.983 13 2794.088 17 2793.982 2 12 74.028 30b 73.904 22b 84.028 15 83.906 14 94.864 4 94.738 8 13 73.132 20b 72.987 1 83.965 5 83.823 8 95.634 1 95.488 12 14 72.232 13 72.064 12 83.897 5 83.733 0 96.400 8 96.231 19b 15 71.326 25 b 71.134 28b 83.824 9 83.637 9 97.161 24b 96.967 3 16 2770.417 c 2770.198 15 2783.746 3 2783.535 5 2797.918 11 2797.697 23b 17 69.502 10 69.256 28b 83.664 16 83.427 14 98.669 12 98.420 9 18 68.583 2 68.307 0 83.576 18 83.312 3 99.416 10 98.137 21b 19 67.659 8 67.351 17 83.484 18 83.191 4 2800.158 20 b 99.847 3 20 66.731 0 66.390 3 83.387 4 83.064 0 00.896 8 2800.551 15 b 21 2765.798 8 2765.422 26b 2783.285 24 2782.931 17b 2801.629 3 2801.248 6 22 64.861 13 64.448 7 83.178 17 82.792 8 02.357 c 01.939 9 23 63.919 6 63.467 12 83.066 2 82.646 12 03.081 9 02.623 18 24 62.973 c 62.480 2 82.950 2 82.495 7 03.800 10 03.301 14 25 62.022 c 61.487 1 82.828 2 82.337 9 04.514 1 03.972 c 26 2761.068 2 2760.488 28b 2782.702 10 2782.174 1 2805.225 c 2804.636 7 27 60.108 4 59.482 0 82.571 9 82.004 6 05.930 6 05.294 38 b 28 59.145 7 58.469 c 82.435 12 81.829 32b 06.632 6 05.945 9 29 58.177 0 57.451 22 82.294 19 81.648 14b 07.329 3 06.590 7 30 07.205 6 56.426 c 82.148 29b 81.461 13 08.021 16b 07.228 24 31 2756.230 0 2755.395 20 b 2781.997 13 2781.268 29b 2808.709 16b 2807.860 18b 32 55.250 24b 54.357 7 81.842 19 81.069 23 09.393 25 b 08.485 6 33 54.266 8 53.313 16 81.682 20 b 80.865 4 10.073 c 09.104 15 34 53.277 20b 52.263 18 81.517 3 80.655 12 10.749 1 09.716 14 35 52.285 12 51.207 3 81.346 c 80.439 8 b 11.420 9 10.321 21 36 2751.290 5 2750.144 16 2781.172 3 2780.218 8b 2812.087 5 2810.920 c 37 50.290 30b 49.075 15 80.992 2 79.991 11b 12.750 0 11.512 c 38 49.286 6 48.000 5 80.807 5 79.758 2 13.410 11b 12.097 15 39 48.279 9 46.918 18 80.618 11 79.521 4 14.065 15b 12.676 c 40 47.268 8 80.423 8b 79.278 0 14.716 22 b 13.249 14 41 2746.254 8b 2780.224 2b 2779.029 7 2813.814 36b 42 45.235 39b 80.020 12 b 78.776 4 14.373 c 43 44.214 16b 79.811 3 78.517 6 14.926 c 44 43.189 31b 79.598 5 78.253 1 15.471 33 45 79.379 5 77.984 3 16.011 27 46 2779.156 4 2777.710 4 2816.543 c 47 78.927 7 77.430 8 17.069 48b 48 78.694 14 77.146 10 49 50
a b=weak or blended lines; c=heavily blended lines.
Table XI
Calculated and observed wave numbers in ∑–π bands.a
020 1–011 0 101–011 0 J ″P Q R P Q R 0 ⋯ ⋯ ⋯ ⋯ 1 ⋯ ⋯ ⋯ ⋯ 2 ⋯ 2777.73 2 ⋯ ⋯ 3 ⋯ 78.54 1 2889.53 2 2895.32 4 b 4 2771.86 4 b 79.36 1 88.66 3 96.11 c 5 2771.00 1 2780.16 1 2887.78 1 2896.88 4 b 6 70.13 4b 80.96 2 86.89 97.64 0 7 69.26 3b 81.76 1 85.98 98.40 c 8 68.39 c 82.55 0 85.07 99.14 1 9 67.51 0 83.33 3 b 84.14 2 99.87 1 10 2766.62 0 2784.11 3 2883.21 5 b 2900.59 0 11 65.73 2 2774.79 3b 84.89 1 82.26 0 01.30 0 12 64.83 2 74.71 1b 85.66 1 81.31 1 01.99 0 13 63.93 0 74.62 3b 86.42 0 80.34 2 2890.95 1 02.68 b 14 63.02 1 74.52 0 87.18 0 79.36 0 90.78 0 03.36 2 15 2762.11 1 2774.41 4b 2787.93 3 2878.37 1 2890.59 1 2904.02 2 16 61.19 2 74.30 2 88.68 1 77.37 1 90.40 c 04.68 2 17 60.27 1 74.19 0 89.42 0 76.36 2 90.19 2 05.32 2 18 59.34 0 74.06 0 90.15 0 75.34 3b 89.96 2 05.95 1 19 58.41 1 73.93 0 90.88 2 74.31 b 89.73 0 06.57 1 20 2757.47 0 2773.79 0 2791.61 1 2873.27 1 2889.48 3b 2907.18 1 21 56.52 2 73.64 1 92.33 0 72.21 b 89.22 2 07.79 1 22 55.57 1 73.49 c 93.04 0 71.15 1 88.95 0 08.37 1 23 54.62 4 b 73.33 2 93.75 0 70.08 0 88.66 3b 08.95 3 24 53.65 1 73.16 1 94.45 2 68.99 1 88.37 2b 09.52 b 25 2752.69 0 2772.98 1 2795.14 4 b 2867.89 0 2888.06 0 2910.08 2b 26 51.71 0 72.80 0 95.83 3 b 66.79 3 87.74 2b 10.62 4b 27 50.74 3 72.61 2 96.51 c 65.67 3 87.40 3 11.16 4b 28 49.75 1 72.41 3 97.19 0 64.54 0 87.06 0 11.68 b 29 48.76 1 72.21 3 97.86 1 63.40 0 86.70 2 12.20 1 30 2747.77 1 2772.00 c 2798.53 0 2862.26 0 2886.33 1 2912.70 0 31 46.77 1 71.78 4 99.19 c 61.10 0 85.95 1 13.19 1 32 45.76 3 71.55 0 2799.84 1 59.93 2 85.55 1 13.67 1 33 44.75 1 71.31 1 2800.49 1 58.75 1 85.14 2 34 43.73 1 71.07 c 01.13 2 57.56 0 84.72 2 35 2742.70 2 2770.82 0 2801.76 2 2856.35 2 2884.29 1 36 41.67 4b 70.56 1 02.39 3 55.14 0 83.85 1 37 40.63 4b 70.30 c 03.01 1 53.92 2 83.39 1 38 39.59 0 70.02 c 03.63 1 82.92 0 39 38.54 4 69.74 2 04.24 1 82.44 2 40 2737.49 1 2769.45 6b 2804.84 4 b 2881.95 c 41 36.43 0 69.15 3 05.43 c 81.44 1 42 35.36 1 68.85 3 06.02 c 43 34.28 0 06.61 1 44 07.18 2
Table XII
Q Branches of perpendicular bands.
ν obs Int. Assignment ν calc 2726.5 vvw N14 N15 O16 –022 1–011 0 2726 2739.6 mw N14 N15 O16 –011 1–000 2739 2743.2 vvw 2753.6 mw N14 N14 O16 –031 1–022 0 2753.51 2763.03 w N14 N14 O16 –031 1–020 0 2763.10 2770.39 w N14 N14 O16 –033 1–022 0 (2770.39) 2775.13 s N14 N14 O16 –020 1–011 0 2775.24 2777.14 vw N14 N14 O16 –111 1–100 2777.06 2784.39 s N14 N14 O16 –022 1–011 0 2784.41 2787.2 vw N14 N14 O18 –011 1–000 2788 2798.32 vs N14 N14 O16 –011 1–000 2798.33 2884.3 vw N14 N14 O16 –111 1–022 0 2884.24 2892.08 w N14 N14 O16 –101–011 0 2892.08 2893.5 vvw N14 N14 O16 –111 1–020 0 2893.84 2897.78 vw N14 N14 O16 –051 0–000 (2897.78) 3042.29 vw N14 N14 O16 –142 0–011 0 3042.91 3046.14 w N14 N14 O16 –131 0–000 3046.24 3165.93 m N14 N14 O16 –211 0–000 3165.88 3177.1 w N14 N14 O16 –222 0–011 0 3177.32
Table XIII
π –π Bands, 3400 cm−1 region.a
111 1–011 0 031 1–011 0 J ″P c P c – d P d R c R c–d R d P c P c – d P d R c R c – d R d 1 3474.90 1 3344.18 0 2 3471.56 0 3475.70 3 3340.83 3 45.00 0 3 70.70 1 76.50 0 39.98 1 45.82 0 4 69.83 1 77.29 0 39.13 0 46.63 0 5 68.95 0 78.07 1 38.27 0 47.44 0 6 3468.06 0 3478.84 1 3337.40 0 3348.24 c 7 67.16 1 79.59 0 36.53 3 49.04 c 8 66.25 c 80.34 3 35.66 2 49.83 1 9 65.33 c 81.08 0 34.78 w 50.58 2 50.67 2 10 64.40 1 81.81 2 b 33.89 1 51.35 1 51.46 1 11 3463.46 1 3482.53 4 b 3333.00 2 3352.12 0 3352.24 1 12 62.51 2 83.23 1 b 32.07 1 32.14 1 52.88 2 53.02 0 13 61.55 1 83.93 1 31.16 0 31.25 2 53.64 0b 53.80 1 14 60.58 0 84.62 1 30.25 2 30.35 1 54.39 0 54.57 c 15 59.60 1 85.27 2 85.32 0 29.33 0 29.44 1 55.13 0 55.34 c 16 3458.61 1 3485.93 2 3485.99 0 3328.40 1 3328.54 3b 3355.87 4 b 3356.10 0 17 57.61 1 86.58 2 86.65 1 27.47 w 27.62 w 56.60 1 56.85 1 18 56.60 1 87.23 c 87.30 0 26.54 w 26.71 w 07.33 1 57.61 2 19 55.58 2 87.86 w 87.94 w 25.59 w 25.79 1 58.05 2b 58.36 0 20 54.55 1 88.48 3b 88.56 1 24.64 w 24.86 w 58.76 1 59.10 0 21 3453.50 2 3489.09 2 3489.18 3 b 3323.69 0 3323.93 0 3359.47 3 3359.84 c 22 52.45 0 89.70 2 89.79 c 22.73 0 22.99 1 60.17 1 60.57 c 23 51.39 0 90.29 1 90.39 c 21.76 2 22.05 0b 60.87 0 61.30 2 24 50.32 1 90.87 2 90.98 c 20.79 0 21.11 0 61.56 0 62.02 0 25 49.24 2 91.44 3 90.55 c 19.81 0 20.16 0b 62.24 w 62.74 1 26 3448.15 1 3492.00 2 3492.12 4b 3318.82 0 3319.21 1 3362.92 1 3363.45 1 27 47.05 c 92.55 1 92.68 1 17.83 0 18.25 0 63.59 0 64.16 w 28 45.94 1 93.09 2 93.23 3 16.84 1b 17.29 w 64.25 w 64.87 0 29 44.81 1 93.62 c 93.76 c 15.84 2 16.32 0 64.94 4b 65.57 w 30 43.68 1 94.14 1 94.29 0 14.83 0 15.35 1 65.56 w 66.26 0 31 3442.54 c 3494.64 1 3494.81 2 3313.81 1 3314.37 1 3366.21 0 3366.95 1 32 41.49 1 95.14 c 95.31 3 12.79 0 13.39 w 66.84 0 67.64 w 33 40.23 1 95.63 3 95.81 3 11.77 1 12.40 2 67.48 w 68.31 1 34 39.02 0 39.09 4 96.11 c 96.30 2 10.73 w 11.41 2 68.11 c 68.99 c 35 37.84 1 37.91 0 96.57 c 96.77 c 09.69 2 10.42 w 68.73 1 69.66 c 36 3436.65 2b 3436.72 1 3497.03 1 3497.24 1 3308.65 2 3309.42 1 3369.34 0 3370.32 1 37 35.44 3b 35.53 c 97.47 2 97.69 1 07.60 1 08.41 2 69.95 0 70.98 0 38 34.23 0 34.32 2 97.91 c 98.14 1 06.54 3 07.40 0 70.55 c 71.63 2 39 33.00 1 33.10 0 98.34 c 98.57 c 05.48 3 06.39 2 71.14 0 72.28 2b 40 31.77 3 31.87 3 b 98.75 1 99.00 4 b 04.41 1b 05.37 3 71.73 0 72.92 c 41 3430.52 0 3430.63 2 3499.15 0 3499.41 3 3303.33 0b 3304.34 8b 3372.31 1 b 3373.56 c 42 29.27 4 b 29.39 2 99.55 2 99.82 c 02.25 1 b 03.31 2b 72.89 c 74.19 1 43 28.00 1 28.13 4 99.93 c 3500.21 2 01.16 2 02.28 4 b 73.46 c 75.44 0 44 26.72 1 26.86 2 3500.30 2 00.60 0 00.07 2 01.24 2 74.02 4c 76.06 c 45 25.44 1 25.58 1 00.67 c 00.97 c 3298.97 3 b 3300.19 0 74.57 c 76.67 c 46 3424.15 2b 3424.30 2 3501.02 c 3501.33 2 3297.86 3 b 3299.14 4 b 3375.11 c 3377.27 3 c 47 22.84 4 23.00 1 01.36 1 01.69 4 96.75 6c 98.09 0 75.66 0 77.87 c 48 21.53 1 21.69 w 01.69 c 02.03 2 95.63 8 c 97.03 8 b 49 20.20 w 20.38 w 02.01 4 94.50 3 b 95.96 6 b 50 18.87 1 19.05 0 02.32 c 94.89 3 b 51 3417.52 c 3417.72 3 3502.62 1 52 16.17 1 16.37 6b 53 14.80 c 15.01 c 54 13.43 3 13.65 7b 55 12.04 2 12.27 3b 56 3410.65 0 3410.89 5b 57 09.49 1
a w=water lines; b=weak or blended lines; c=heavily blended lines.
Table XIV
Isotope bands 101–000.a
N14 N15 O16 N15 N14 O16 P R P R 0 1 2 3429.41 3433.55 3446.05b 3 c c (3441.38)c w 4 c (40.46)c c 5 3426.69 3425.79 3439.56b 3448.41b 6 25.83 c 38.69 c 7 c c 49.81b 8 23.97 38.07 36.91b 50.58 9 23.11b 36.06 c 10 c 3439.56b 3435.19 3451.98b 11 3421.25 c 52.62 12 w 40.98 33.33b 53.32 13 19.37c c 32.40b 54.01b 14 18.37b 31.46 15 3417.46 3443.12 c 3455.29 16 16.45b 43.77 3429.51 55.89b 17 15.46 28.58 c 18 14.46 45.03 c 57.20 19 13.46b 45.77 26.62 c 20 3412.45b 3446.40 3425.58b 3458.40 21 11.40 24.60c c 22 10.35 c c 23 09.31b 48.03 22.55 60.01 24 08.19 48.62 21.52b c 25 3407.10b c w 3461.21 26 05.96 3449.81 3419.42 61.75 27 04.90 c 18.37b 62.31 28 03.76 50.92 17.24 62.85 29 02.61 16.18b 30 3401.44 3451.98b 3415.11 3463.81 31 3400.28 13.99 32 3399.12b 12.88 64.80 33 97.93b 11.76 34 96.74 10.65 3465.70 35 3395.56 3409.50b 36 94.34 08.30b 37 c 07.10b 38 91.92 05.86 39 04.65 40 3403.44 41 02.16b 42 3386.82 00.94
a w=water lines; b=weak or blended lines; c=heavily blended lines.
Table XV
The 101–060 perturbation, with W ni =0.067 cm−1
J 44 45 46 47 48 δ , 060–101, cm−1 −0.927 −0.416 +0.097 +0.613 +1.131 Calc. Δν , 101, cm−1 +0.005 +0.010 −0.034 −0.007 −0.004 Obs. Δν , 101, cm−1 +0.010 +0.012 −0.034 −0.001 −0.005 Calc. Δν , 060, cm−1 −0.932 −0.427 +0.131 +0.620 +1.135 Mixing, b 2 0.006 0.021 0.206 0.011 0.004
Table XVI
Molecular constants.
A. Vibrational constants (cm −1 ) ν 1 =1276.522x 11 =−4.310y 111 =+0.05y 223 =−0.006ν 2 =589.193x 12 =−0.838y 112 =−0.10y 233 =−0.007ν 3 =2223.745x 13 =−27.843y 122 =0y 123 =+0.571ω 1 =1299.361x 22 =−0.051y 222 =−0.016y 1 ll =+0.20ω 2 =596.065x 23 =−14.468y 113 =0.047y 2 ll =−0.01ω 3 =2281.379x 33 =−15.020y 133 =+0.015y 3 ll =+0.02k 122 =44.69x ll =+0.628y 333 =−0.009W 0 =30.245λ1 =0.39 λ2 =0.265 λ3 =0.87 B. Rotational constants (10−5 cm−1 ) α 1 =193.3γ 11 =−1.0γ 12 =−4.0γ 12 =−2.0α 2 =−55.79γ 22 =+0.5γ ll =0γ 23 =1.9α 3 =344.0γ 33 =−0.35q 0 =79.19q 1 =−4.0q 2 =0.5q 3 =1.7
Table XVII
Centrifugal stretching constants.
State D −D 0 , 10−8 cm−1 v 1 v 2 l v 3 Calc. Obs. 1 0 1 −0.59 −0.8 0 20 1 6.66 5.8 0 22 c 1 −6.07 −5.7 0 22 d 1 0.00 0 1 1c 1 −0.65 0 1 1d 1 −0.98 0 0 31 c 1 2.97 3.0 0 31 d 1 3.30 3.0 2 0 0 −1.41 −1.4 1 20 0 4.39 5.3 0 40 0 19.2 23a 1 22 0 −4.50 0 42 0 −15.9 2 11 c 0 −1.25 −1.8 2 11 d 0 −1.83 −2.2 1 31 c 0 1.74 3.0 1 31 d 0 1.81 4.5
a Obs. reference
11 .