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 | 3047 | 2935 | ||||||
2 | A1 | 1912 | 1841 | -131 | A1 | 1972 | |||
3 | A1 | 1429 | 1377 | 72 | A1 | 1305 | |||
4 | A1 | 809 | 780 | ||||||
5 | E | 3152 | 3036 | ||||||
6 | E | 1510 | 1454 | ||||||
7 | E | 986 | 950 | 53 | E | 897 | |||
8 | E | 383 | 369 |
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.