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 | 3529 | 3206 | ||||||
2 | A1 | 2469 | 2243 | 26 | A1 | 2217 | |||
3 | A1 | 2118 | 1924 | ||||||
4 | A1 | 1001 | 909 | ||||||
5 | A2 | 790 | 718 | ||||||
6 | B1 | 872 | 792 | ||||||
7 | B2 | 3409 | 3098 | -45 | B2 | 3142 | different numbering | ||
8 | B2 | 1345 | 1222 | ||||||
9 | B2 | 492 | 447 |
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.