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' | 3785 | 3669 | -12 | A' | 3681 | |||
2 | A' | 3108 | 3013 | 13 | A' | 3000 | |||
3 | A' | 2973 | 2882 | 38 | A' | 2844 | |||
4 | A' | 1515 | 1469 | -8 | A' | 1477 | |||
5 | A' | 1489 | 1443 | -12 | A' | 1455 | |||
6 | A' | 1374 | 1332 | -13 | A' | 1345 | |||
7 | A' | 1070 | 1037 | -23 | A' | 1060 | |||
8 | A' | 1047 | 1015 | -18 | A' | 1033 | |||
9 | A" | 3023 | 2931 | -29 | A" | 2960 | |||
10 | A" | 1501 | 1456 | -21 | A" | 1477 | |||
11 | A" | 1163 | 1127 | -38 | A" | 1165 | |||
12 | A" | 332 | 321 | 121 | 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.