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' | 1925 | 1811 | 97 | A' | 1714 | |||
2 | A' | 1291 | 1215 | -73 | A' | 1288 | |||
3 | A' | 752 | 707 | -99 | A' | 806 | |||
4 | A' | 727 | 684 | -66 | A' | 750 | |||
5 | A' | 469 | 441 | -123 | A' | 564 | |||
6 | A' | 359 | 338 | ||||||
7 | A' | 204 | 192 | ||||||
8 | A" | 694 | 653 | -75 | A" | 728 | |||
9 | A" | 139 | 131 |
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.