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 | 1845 | 1830 | -38 | A1 | 1868 | |||
2 | A1 | 377 | 374 | 135 | A1 | 239 | |||
3 | A1 | 277 | 275 | 140 | A1 | 135 | |||
4 | A2 | 235 | 234 | 117 | A2 | 117 | |||
5 | B2 | 1703 | 1689 | -100 | B2 | 1789 | |||
6 | B2 | 646 | 640 | 211 | 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.