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' | 3754 | 3719 | 38 | A' | 3681 | |||
2 | A' | 3046 | 3017 | 17 | A' | 3000 | |||
3 | A' | 2916 | 2889 | 45 | A' | 2844 | |||
4 | A' | 1436 | 1422 | -55 | A' | 1477 | |||
5 | A' | 1404 | 1391 | -64 | A' | 1455 | |||
6 | A' | 1310 | 1297 | -48 | A' | 1345 | |||
7 | A' | 1097 | 1086 | 26 | A' | 1060 | |||
8 | A' | 1021 | 1012 | -21 | A' | 1033 | |||
9 | A" | 2970 | 2942 | -18 | A" | 2960 | |||
10 | A" | 1420 | 1406 | -71 | A" | 1477 | |||
11 | A" | 1127 | 1116 | -49 | A" | 1165 | |||
12 | A" | 289 | 287 | 87 | A" | 200 |
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.