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 | Σg | 2387 | 2280 | 46 | Σg+ | 2234 | |||
2 | Σg | 482 | 460 | -17 | Σg+ | 477 | |||
3 | Σu | 1006 | 960 | -28 | Σu+ | 988 | |||
4 | Πg | 520 | 496 | 163 | Πg | 333 | |||
5 | Πu | 196 | 187 | 15 | Πu | 172 |
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.