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 | 2247 | 2135 | -61 | Σg | 2196 | |||
2 | Σg | 769 | 731 | -55 | Σg | 786 | |||
3 | Σu | 2469 | 2346 | 88 | Σu | 2258 | |||
4 | Σu | 1613 | 1533 | -40 | Σu | 1573 | |||
5 | Πg | 591 | 561 | -12 | Πg | 573 | |||
6 | Πu | 559 | 531 | -19 | Πu | 550 | |||
7 | Πu | 38 | 36 | -25 | 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.