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' | 3936 | 3691 | ||||||
2 | A' | 2432 | 2280 | ||||||
3 | A' | 1190 | 1116 | ||||||
4 | A' | 1168 | 1095 | ||||||
5 | A' | 944 | 885 | ||||||
6 | A' | 825 | 774 | ||||||
7 | A" | 2436 | 2284 | ||||||
8 | A" | 925 | 867 | ||||||
9 | A" | 428 | 401 |
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.