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 | 3011 | 2955 | ||||||
2 | A1 | 2026 | 1988 | 16 | A1 | 1972 | |||
3 | A1 | 1301 | 1277 | -28 | A1 | 1305 | |||
4 | A1 | 832 | 816 | ||||||
5 | E | 3101 | 3043 | ||||||
6 | E | 1418 | 1392 | ||||||
7 | E | 879 | 862 | -35 | E | 897 | |||
8 | E | 344 | 338 |
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.