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 | 3071 | 2932 | ||||||
2 | A1 | 2021 | 1929 | -43 | A1 | 1972 | |||
3 | A1 | 1419 | 1354 | 49 | A1 | 1305 | |||
4 | A1 | 837 | 799 | ||||||
5 | E | 3149 | 3006 | ||||||
6 | E | 1524 | 1454 | ||||||
7 | E | 968 | 924 | 27 | E | 897 | |||
8 | E | 376 | 359 |
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.