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 | A1 | 3045 | 2924 | 15 | A1 | 2909 | |||
2 | A1 | 1466 | 1408 | 27 | A1 | 1381 | |||
3 | A1 | 732 | 703 | -30 | A1 | 733 | |||
4 | A2 | 243 | 233 | 35 | A2 | 198 | |||
5 | E | 3102 | 2979 | 24 | E | 2955 | |||
6 | E | 1524 | 1464 | 13 | E | 1451 | |||
7 | E | 1107 | 1063 | 64 | E | 999 | |||
8 | E | 335 | 322 | -13 | E | 335 | |||
9 | T1 | 3101 | 2978 | 3 | T1 | 2975 | |||
10 | T1 | 1517 | 1456 | -5 | T1 | 1461 | |||
11 | T1 | 977 | 938 | 6 | T1 | 932 | |||
12 | T1 | 311 | 299 | 96 | T1 | 203 | |||
13 | T2 | 3108 | 2984 | 25 | T2 | 2959 | |||
14 | T2 | 3035 | 2914 | 38 | T2 | 2876 | |||
15 | T2 | 1552 | 1490 | 15 | T2 | 1475 | |||
16 | T2 | 1428 | 1371 | -1 | T2 | 1372 | |||
17 | T2 | 1292 | 1241 | -15 | T2 | 1256 | |||
18 | T2 | 940 | 903 | -22 | T2 | 925 | |||
19 | T2 | 423 | 406 | -12 | T2 | 418 |
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.