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 | 2697 | 2351 | -8 | A1 | 2359 | |||
2 | A1 | 1393 | 1215 | -25 | A1 | 1240 | |||
3 | A1 | 954 | 832 | -312 | A1 | 1144 | |||
4 | E | 2693 | 2348 | -23 | E | 2372 | |||
5 | E | 1320 | 1151 | 37 | E | 1114 | |||
6 | E | 671 | 585 | -268 | E | 853 |
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.