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 | A' | 3732 | 3639 | 76 | A' | 3564 | |||
2 | A' | 3578 | 3489 | 50 | A' | 3439 | |||
3 | A' | 2986 | 2912 | 58 | A' | 2854 | |||
4 | A' | 1729 | 1686 | -68 | A' | 1754 | |||
5 | A' | 1612 | 1572 | -5 | A' | 1577 | |||
6 | A' | 1385 | 1351 | -40 | A' | 1390 | |||
7 | A' | 1260 | 1229 | -29 | A' | 1258 | |||
8 | A' | 1036 | 1010 | -35 | A' | 1046 | |||
9 | A' | 549 | 535 | -46 | A' | 581 | |||
10 | A" | 1012 | 987 | -34 | A" | 1021 | |||
11 | A" | 628 | 612 | 9 | A" | 603 | |||
12 | A" | 87 | 85 | -204 | A" | 289 |
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.