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 | 2255 | 2221 | 25 | Σg | 2196 | |||
2 | Σg | 777 | 766 | -20 | Σg | 786 | |||
3 | Σu | 2431 | 2395 | 137 | Σu | 2258 | |||
4 | Σu | 1628 | 1604 | 31 | Σu | 1573 | |||
5 | Πg | 574 | 566 | -7 | Πg | 573 | |||
6 | Πu | 736 | 725 | 175 | Πu | 550 | |||
7 | Πu | 177 | 174 | 113 | 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.