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 | 2357 | 2128 | -68 | Σg | 2196 | |||
2 | Σg | 828 | 748 | -38 | Σg | 786 | |||
3 | Σu | 2456 | 2218 | -40 | Σu | 2258 | |||
4 | Σu | 1713 | 1547 | -26 | Σu | 1573 | |||
5 | Πg | 615 | 555 | -18 | Πg | 573 | |||
6 | Πu | 665 | 600 | 50 | Πu | 550 | |||
7 | Πu | 138 | 125 | 64 | Πu | 61 |
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.