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' | 3771 | 3591 | -90 | A' | 3681 | |||
2 | A' | 3164 | 3013 | 13 | A' | 3000 | |||
3 | A' | 3032 | 2887 | 43 | A' | 2844 | |||
4 | A' | 1561 | 1487 | 10 | A' | 1477 | |||
5 | A' | 1527 | 1454 | -1 | A' | 1455 | |||
6 | A' | 1423 | 1355 | 10 | A' | 1345 | |||
7 | A' | 1109 | 1056 | -4 | A' | 1060 | |||
8 | A' | 1084 | 1033 | -0 | A' | 1033 | |||
9 | A" | 3086 | 2939 | -21 | A" | 2960 | |||
10 | A" | 1547 | 1473 | -4 | A" | 1477 | |||
11 | A" | 1196 | 1139 | -26 | A" | 1165 | |||
12 | A" | 350 | 333 | 133 | A" | 200 |
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.