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 | 681 | 669 | -6 | A1 | 675 | |||
2 | A1 | 603 | 592 | 40 | A1 | 552 | |||
3 | A1 | 200 | 197 | -45 | A1 | 242 | |||
4 | B1 | 260 | 255 | 13 | B1 | 242 | |||
5 | B2 | 724 | 711 | 97 | B2 | 614 | |||
6 | B2 | 295 | 289 | -61 | B2 | 350 |
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.