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' | 3736 | 3736 | 255 | A' | 3481 | |||
2 | A' | 3600 | 3600 | 280 | A' | 3320 | |||
3 | A' | 3129 | 3129 | 139 | A' | 2990 | |||
4 | A' | 1694 | 1694 | 82 | A' | 1612 | |||
5 | A' | 1489 | 1489 | 46 | A' | 1443 | |||
6 | A' | 1336 | 1336 | 11 | A' | 1325 | |||
7 | A' | 1167 | 1167 | 42 | A' | 1125 | |||
8 | A' | 891 | 891 | 48 | A' | 843 | |||
9 | A' | 440 | 440 | 1 | A' | 439 | |||
10 | A" | 961 | 961 | -24 | A" | 985 | |||
11 | A" | 630 | 630 | -40 | A" | 670 | |||
12 | A" | 307 | 307 | -86 | A" | 393 |
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.