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 | 3472 | 3472 | 98 | Σg | 3374 | |||
2 | Σg | 2012 | 2012 | 38 | Σg | 1974 | |||
3 | Σu | 3372 | 3372 | 83 | Σu | 3289 | |||
4 | Πg | 490 | 490 | -122 | Πg | 612 | |||
5 | Πu | 704 | 704 | -26 | 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.