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 | 1187 | 1125 | -85 | A | 1210 | |||
2 | A | 628 | 595 | -35 | A | 630 | |||
3 | A | 295 | 279 | -81 | A | 360 | |||
4 | A | 151 | 143 | -59 | A | 202 | |||
5 | B | 696 | 660 | 46 | B | 614 | |||
6 | B | 513 | 487 | 21 | 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.