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' | 3633 | 3451 | -159 | A' | 3610 | |||
2 | A' | 2128 | 2022 | -280 | A' | 2302 | |||
3 | A' | 1236 | 1175 | -52 | A' | 1227 | |||
4 | A' | 974 | 926 | -156 | A' | 1082 | |||
5 | A' | 337 | 320 | -140 | A' | 460 | |||
6 | A" | 337 | 320 | A" |
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.