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' | 3339 | 3165 | -174 | A' | 3340 | |||
2 | A' | 2327 | 2206 | 66 | A' | 2140 | |||
3 | A' | 1171 | 1110 | -154 | A' | 1264 | |||
4 | A' | 927 | 879 | -272 | A' | 1151 | |||
5 | A' | 522 | 494 | -40 | A' | 534 | |||
6 | A" | 509 | 482 | -125 | 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.