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' | 3699 | 3528 | ||||||
2 | A' | 2203 | 2101 | ||||||
3 | A' | 1139 | 1087 | ||||||
4 | A' | 1100 | 1049 | ||||||
5 | A' | 872 | 831 | ||||||
6 | A' | 707 | 674 | ||||||
7 | A" | 2230 | 2126 | ||||||
8 | A" | 826 | 787 | ||||||
9 | A" | 361 | 344 |
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.