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' | 3902 | 3726 | 45 | A' | 3681 | |||
2 | A' | 3159 | 3016 | 16 | A' | 3000 | |||
3 | A' | 3022 | 2886 | 42 | A' | 2844 | |||
4 | A' | 1512 | 1444 | -33 | A' | 1477 | |||
5 | A' | 1484 | 1417 | -38 | A' | 1455 | |||
6 | A' | 1362 | 1300 | -45 | A' | 1345 | |||
7 | A' | 1102 | 1052 | -8 | A' | 1060 | |||
8 | A' | 1063 | 1015 | -18 | A' | 1033 | |||
9 | A" | 3083 | 2944 | -16 | A" | 2960 | |||
10 | A" | 1501 | 1433 | -44 | A" | 1477 | |||
11 | A" | 1178 | 1125 | -40 | A" | 1165 | |||
12 | A" | 320 | 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.