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 | 3526 | 3298 | -29 | Σ | 3327 | |||
2 | Σ | 2450 | 2291 | 17 | Σ | 2274 | |||
3 | Σ | 2203 | 2060 | -19 | Σ | 2079 | |||
4 | Σ | 901 | 843 | -21 | Σ | 864 | |||
5 | Π | 692 | 647 | -16 | Π | 663 | |||
6 | Π | 295 | 275 | -224 | Π | 499 | |||
7 | Π | 197 | 184 | -38 | Π | 222 |
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.