Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 430 | 412 | -1456 | A1 | 1868 | |||
2 | A1 | 315 | 301 | 62 | A1 | 239 | |||
3 | A2 | 229 | 220 | 85 | A1 | 135 | |||
4 | B2 | 1806 | 1730 | 1613 | A2 | 117 | |||
5 | B2 | 763 | 731 | -1058 | B2 | 1789 | |||
6 | A1 | 1974 | 1892 | 1462 | 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.