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 | 400 | 388 | -158 | A | 546 | |||
2 | A | 370 | 359 | -107 | A | 466 | |||
3 | A | 137 | 133 | -69 | A | 202 | |||
4 | A | 60 | 59 | -36 | A | 95 | |||
5 | B | 401 | 390 | -71 | B | 461 | |||
6 | B | 168 | 163 | -81 | B | 244 |
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.