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 | 1072 | 1032 | -1983 | A1 | 3015 | |||
2 | B1 | 868 | 836 | -607 | A1 | 1443 | |||
3 | B2 | 2005 | 1931 | 858 | A1 | 1073 | |||
4 | E | 3203 | 3084 | 2219 | B1 | 865 | |||
5 | E | 3202 | 3083 | 76 | B2 | 3007 | |||
6 | E | 3121 | 3005 | 1048 | B2 | 1957 | |||
7 | E | 3119 | 3003 | 1605 | B2 | 1398 | |||
8 | E | 1489 | 1434 | -1652 | E | 3086 | |||
9 | E | 1026 | 988 | -11 | E | 999 | |||
10 | E | 838 | 807 | -34 | E | 841 | |||
11 | E | 344 | 331 | -24 | 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.