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' | 3700 | 3502 | ||||||
2 | A' | 2200 | 2082 | ||||||
3 | A' | 1142 | 1081 | ||||||
4 | A' | 1104 | 1045 | ||||||
5 | A' | 873 | 827 | ||||||
6 | A' | 704 | 666 | ||||||
7 | A" | 2226 | 2107 | ||||||
8 | A" | 826 | 781 | ||||||
9 | A" | 358 | 339 |
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.