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' | 3878 | 3723 | 42 | A' | 3681 | |||
2 | A' | 3145 | 3020 | 20 | A' | 3000 | |||
3 | A' | 3008 | 2888 | 44 | A' | 2844 | |||
4 | A' | 1510 | 1450 | -27 | A' | 1477 | |||
5 | A' | 1483 | 1424 | -31 | A' | 1455 | |||
6 | A' | 1357 | 1303 | -42 | A' | 1345 | |||
7 | A' | 1093 | 1049 | -11 | A' | 1060 | |||
8 | A' | 1059 | 1016 | -17 | A' | 1033 | |||
9 | A" | 3065 | 2943 | -17 | A" | 2960 | |||
10 | A" | 1498 | 1438 | -39 | A" | 1477 | |||
11 | A" | 1175 | 1128 | -37 | A" | 1165 | |||
12 | A" | 318 | 305 | 105 | 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.