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 | 3372 | 2977 | 19 | A1 | 2959 | |||
2 | A1 | 1525 | 1346 | 5 | A1 | 1342 | |||
3 | A1 | 858 | 757 | 243 | A1 | 514 | |||
4 | B1 | 524 | 462 | -62 | B1 | 525 | |||
5 | B2 | 3485 | 3077 | 30 | B2 | 3047 | |||
6 | B2 | 404 | 357 | -187 | B2 | 544 |
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.