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 | A' | 1490 | 1345 | -414 | A' | 1759 | |||
2 | A' | 1252 | 1130 | -171 | A' | 1301 | |||
3 | A' | 1226 | 1107 | 179 | A' | 928 | |||
4 | A' | 917 | 827 | 23 | A' | 804 | |||
5 | A' | 711 | 641 | 8 | A' | 633 | |||
6 | A' | 540 | 487 | 32 | A' | 455 | |||
7 | A' | 339 | 306 | 3 | A' | 303 | |||
8 | A" | 718 | 648 | -61 | A" | 709 | |||
9 | A" | 122 | 110 | -42 | A" | 152 |
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.