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 | A1 | 1156 | 1008 | 116 | A1 | 892 | |||
2 | A1 | 622 | 542 | -91 | A1 | 633 | |||
3 | A1 | 399 | 348 | -206 | A1 | 554 | |||
4 | B1 | 309 | 270 | ||||||
5 | B2 | 1045 | 912 | ||||||
6 | B2 | 328 | 286 | ||||||
7 | E | 2109 | 1839 | 1021 | E | 818 | |||
8 | E | 410 | 357 | -167 | E | 525 | |||
9 | E | 341 | 297 | -90 | E | 387 |
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.