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 | 684 | 680 | -381 | A1 | 1061 | |||
2 | A1 | 484 | 482 | -233 | A1 | 715 | |||
3 | A1 | 302 | 300 | -249 | A1 | 549 | |||
4 | E | 825 | 820 | -495 | E | 1315 | |||
5 | E | 327 | 325 | -264 | E | 589 | |||
6 | E | 206 | 205 | -200 | 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.