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' | 3470 | 3470 | 130 | A' | 3340 | |||
2 | A' | 2105 | 2105 | -35 | A' | 2140 | |||
3 | A' | 1231 | 1231 | -33 | A' | 1264 | |||
4 | A' | 1060 | 1060 | -90 | A' | 1151 | |||
5 | A' | 492 | 492 | -43 | A' | 534 | |||
6 | A" | 503 | 503 | -104 | A" | 607 |
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.