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 | 841 | 767 | -294 | A1 | 1061 | |||
2 | A1 | 80 | 73 | -642 | A1 | 715 | |||
3 | A1 | 68 | 62 | -487 | A1 | 549 | |||
4 | E | 115 | 105 | -1210 | E | 1315 | |||
5 | E | 56 | 51 | -538 | E | 589 | |||
6 | E | 34 | 31 | -374 | E | 405 |
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.