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 | 3527 | 3397 | 23 | Σg | 3374 | |||
2 | Σg | 2006 | 1932 | -42 | Σg | 1974 | |||
3 | Σu | 3435 | 3309 | 20 | Σu | 3289 | |||
4 | Πg | 96 | 92 | -520 | Πg | 612 | |||
5 | Πu | 715 | 689 | -41 | 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.