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 | 3060 | 2942 | ||||||
2 | A1 | 1985 | 1908 | -64 | A1 | 1972 | |||
3 | A1 | 1405 | 1350 | 45 | A1 | 1305 | |||
4 | A1 | 831 | 799 | ||||||
5 | E | 3155 | 3033 | ||||||
6 | E | 1491 | 1433 | ||||||
7 | E | 969 | 931 | 34 | E | 897 | |||
8 | E | 392 | 377 |
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.