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 | 1096 | 1046 | -1969 | A1 | 3015 | |||
2 | B1 | 885 | 845 | -598 | A1 | 1443 | |||
3 | B2 | 2036 | 1944 | 871 | A1 | 1073 | |||
4 | E | 3243 | 3096 | 2231 | B1 | 865 | |||
5 | E | 3242 | 3096 | 89 | B2 | 3007 | |||
6 | E | 3163 | 3020 | 1063 | B2 | 1957 | |||
7 | E | 3162 | 3019 | 1621 | B2 | 1398 | |||
8 | E | 1512 | 1443 | -1643 | E | 3086 | |||
9 | E | 1042 | 995 | -4 | E | 999 | |||
10 | E | 857 | 818 | -23 | E | 841 | |||
11 | E | 355 | 339 | -16 | E | 355 |
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.