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' | 3875 | 3509 | ||||||
2 | A' | 2337 | 2116 | ||||||
3 | A' | 1266 | 1146 | ||||||
4 | A' | 1198 | 1085 | ||||||
5 | A' | 974 | 882 | ||||||
6 | A' | 853 | 772 | ||||||
7 | A" | 2318 | 2099 | ||||||
8 | A" | 950 | 861 | ||||||
9 | A" | 428 | 388 |
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.