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' | 3745 | 3635 | -46 | A' | 3681 | |||
2 | A' | 3152 | 3059 | 59 | A' | 3000 | |||
3 | A' | 3016 | 2928 | 84 | A' | 2844 | |||
4 | A' | 1555 | 1510 | 33 | A' | 1477 | |||
5 | A' | 1520 | 1476 | 21 | A' | 1455 | |||
6 | A' | 1418 | 1376 | 31 | A' | 1345 | |||
7 | A' | 1102 | 1070 | 10 | A' | 1060 | |||
8 | A' | 1076 | 1044 | 11 | A' | 1033 | |||
9 | A" | 3071 | 2981 | 21 | A" | 2960 | |||
10 | A" | 1542 | 1497 | 20 | A" | 1477 | |||
11 | A" | 1191 | 1156 | -9 | A" | 1165 | |||
12 | A" | 349 | 339 | 139 | 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.