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' | 3822 | 3712 | 31 | A' | 3681 | |||
2 | A' | 3133 | 3043 | 43 | A' | 3000 | |||
3 | A' | 3007 | 2921 | 77 | A' | 2844 | |||
4 | A' | 1494 | 1451 | -26 | A' | 1477 | |||
5 | A' | 1461 | 1418 | -37 | A' | 1455 | |||
6 | A' | 1374 | 1335 | -10 | A' | 1345 | |||
7 | A' | 1070 | 1039 | -21 | A' | 1060 | |||
8 | A' | 1041 | 1011 | -22 | A' | 1033 | |||
9 | A" | 3072 | 2984 | 24 | A" | 2960 | |||
10 | A" | 1482 | 1440 | -37 | A" | 1477 | |||
11 | A" | 1163 | 1129 | -36 | A" | 1165 | |||
12 | A" | 312 | 303 | 103 | 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.