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 | 1175 | 1069 | -141 | A | 1210 | |||
2 | A | 1150 | 1046 | 416 | A | 630 | |||
3 | A | 569 | 517 | 157 | A | 360 | |||
4 | A | 224 | 204 | 2 | A | 202 | |||
5 | B | 1143 | 1041 | 427 | B | 614 | |||
6 | B | 721 | 656 | 190 | B | 466 |
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.