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 | 3051 | 2959 | ||||||
2 | A1 | 1992 | 1932 | -40 | A1 | 1972 | |||
3 | A1 | 1343 | 1303 | -2 | A1 | 1305 | |||
4 | A1 | 813 | 788 | ||||||
5 | E | 3135 | 3040 | ||||||
6 | E | 1472 | 1427 | ||||||
7 | E | 921 | 893 | -4 | E | 897 | |||
8 | E | 354 | 343 |
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.