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 | 423 | 395 | -1473 | A1 | 1868 | |||
2 | A1 | 302 | 282 | 43 | A1 | 239 | |||
3 | A2 | 213 | 199 | 65 | A1 | 135 | |||
4 | B2 | 1712 | 1601 | 1484 | A2 | 117 | |||
5 | B2 | 728 | 681 | -1108 | B2 | 1789 | |||
6 | A1 | 1858 | 1738 | 1309 | B2 | 429 |
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.