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' | 3670 | 3225 | -313 | A' | 3538 | |||
2 | A' | 2379 | 2091 | -178 | A' | 2269 | |||
3 | A' | 1280 | 1125 | -202 | A' | 1327 | |||
4 | A' | 940 | 826 | 49 | A' | 777 | |||
5 | A' | 500 | 439 | -138 | A' | 577 | |||
6 | A" | 531 | 466 | -190 | A" | 656 |
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.