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' | 3940 | 3684 | 146 | A' | 3539 | |||
2 | A' | 2185 | 2043 | 54 | A' | 1989 | |||
3 | A' | 749 | 701 | -156 | A' | 857 | |||
4 | A' | 405 | 379 | -236 | A' | 615 | |||
5 | A' | 291 | 272 | -197 | A' | 469 | |||
6 | A" | 403 | 377 | -163 | A" | 539 |
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.