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 | A1 | 3258 | 3117 | 57 | A1 | 3060 | |||
2 | A1 | 1671 | 1599 | 15 | A1 | 1584 | |||
3 | A1 | 1192 | 1140 | ||||||
4 | A1 | 599 | 573 | ||||||
5 | A1 | 110 | 106 | ||||||
6 | A2 | 911 | 871 | ||||||
7 | A2 | 378 | 362 | ||||||
8 | B1 | 700 | 669 | -2409 | B1 | 3079 | |||
9 | B2 | 3235 | 3095 | ||||||
10 | B2 | 1303 | 1247 | ||||||
11 | B2 | 778 | 744 | ||||||
12 | B2 | 479 | 458 |
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.