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 | 499 | 456 | -90 | A | 546 | |||
2 | A | 464 | 424 | -42 | A | 466 | |||
3 | A | 169 | 154 | -48 | A | 202 | |||
4 | A | 73 | 67 | -28 | A | 95 | |||
5 | B | 484 | 441 | -20 | B | 461 | |||
6 | B | 212 | 194 | -50 | 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.