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 | 3486 | 3418 | 44 | Σg | 3374 | |||
2 | Σg | 2036 | 1996 | 22 | Σg | 1974 | |||
3 | Σu | 3390 | 3323 | 34 | Σu | 3289 | |||
4 | Πg | 455 | 446 | -166 | Πg | 612 | |||
5 | Πu | 748 | 733 | 3 | Πu | 730 |
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.