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' | 3719 | 3668 | -13 | A' | 3681 | |||
2 | A' | 3058 | 3016 | 16 | A' | 3000 | |||
3 | A' | 2912 | 2872 | 28 | A' | 2844 | |||
4 | A' | 1479 | 1459 | -18 | A' | 1477 | |||
5 | A' | 1449 | 1429 | -26 | A' | 1455 | |||
6 | A' | 1351 | 1333 | -12 | A' | 1345 | |||
7 | A' | 1073 | 1058 | -2 | A' | 1060 | |||
8 | A' | 1031 | 1017 | -16 | A' | 1033 | |||
9 | A" | 2958 | 2918 | -42 | A" | 2960 | |||
10 | A" | 1457 | 1437 | -40 | A" | 1477 | |||
11 | A" | 1141 | 1125 | -40 | A" | 1165 | |||
12 | A" | 341 | 336 | 136 | 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.