Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3060 | 3007 | 35 | A' | 2972 | |||
2 | A' | 3039 | 2987 | 32 | A' | 2955 | |||
3 | A' | 2993 | 2942 | 11 | A' | 2931 | |||
4 | A' | 2978 | 2927 | 8 | A' | 2919 | |||
5 | A' | 2973 | 2922 | 19 | A' | 2903 | |||
6 | A' | 2957 | 2907 | 27 | A' | 2880 | |||
7 | A' | 2293 | 2254 | 66 | A' | 2188 | |||
8 | A' | 1482 | 1457 | -5 | A' | 1462 | |||
9 | A' | 1469 | 1444 | -3 | A' | 1447 | |||
10 | A' | 1456 | 1430 | -5 | A' | 1435 | |||
11 | A' | 1449 | 1425 | -26 | A' | 1450 | |||
12 | A' | 1390 | 1366 | -24 | A' | 1390 | |||
13 | A' | 1388 | 1364 | -18 | A' | 1382 | |||
14 | A' | 1352 | 1329 | -19 | A' | 1348 | |||
15 | A' | 1279 | 1257 | -25 | A' | 1282 | |||
16 | A' | 1148 | 1129 | -6 | A' | 1135 | |||
17 | A' | 1086 | 1067 | -30 | A' | 1097 | |||
18 | A' | 1028 | 1010 | -26 | A' | 1036 | |||
19 | A' | 1019 | 1002 | -30 | A' | 1032 | |||
20 | A' | 876 | 861 | -32 | A' | 893 | |||
21 | A' | 753 | 740 | 1 | A' | 739 | |||
22 | A' | 461 | 453 | -25 | A' | 478 | |||
23 | A' | 328 | 323 | -36 | A' | 359 | |||
24 | A' | 262 | 258 | -14 | A' | 272 | |||
25 | A' | 93 | 92 | -23 | A' | 115 | |||
26 | A" | 3056 | 3003 | 31 | A" | 2972 | |||
27 | A" | 3040 | 2988 | -7 | A" | 2995 | |||
28 | A" | 3030 | 2978 | 36 | A" | 2942 | |||
29 | A" | 2989 | 2937 | 0 | A" | 2937 | |||
30 | A" | 1478 | 1453 | -0 | A" | 1453 | |||
31 | A" | 1455 | 1430 | -20 | A" | 1450 | |||
32 | A" | 1298 | 1276 | -118 | A" | 1394 | |||
33 | A" | 1233 | 1212 | -19 | A" | 1231 | |||
34 | A" | 1098 | 1080 | -11 | A" | 1091 | |||
35 | A" | 1027 | 1010 | -22 | A" | 1032 | |||
36 | A" | 858 | 843 | -23 | A" | 866 | |||
37 | A" | 732 | 719 | -21 | A" | 740 | |||
38 | A" | 338 | 333 | -59 | A" | 392 | |||
39 | A" | 241 | 237 | -1 | A" | 238 | |||
40 | A" | 208 | 204 | -16 | A" | 220 | |||
41 | A" | 71 | 70 | -18 | A" | 88 | |||
42 | A" | 30i | 29i | A" | free rotor |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.