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 | Σ | 2357 | 2313 | 56 | Σ | 2257 | |||
2 | Σ | 1945 | 1908 | 1 | Σ | 1907 | |||
3 | Σ | 960 | 942 | 7 | Σ | 935 | |||
4 | Π | 601 | 590 | 9 | Π | 581 | |||
5 | Π | 196 | 192 | 83 | Π | 109 |
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.