Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | Σg | 2445 | 2230 | 34 | Σg | 2196 | |||
2 | Σg | 833 | 760 | -26 | Σg | 786 | |||
3 | Σu | 2437 | 2223 | -35 | Σu | 2258 | |||
4 | Σu | 1790 | 1632 | 59 | Σu | 1573 | |||
5 | Πg | 680 | 620 | 47 | Πg | 573 | |||
6 | Πu | 638 | 582 | 32 | Πu | 550 | |||
7 | Πu | 94i | 86i | -147 | 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.