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' | 3765 | 3709 | 28 | A' | 3681 | |||
2 | A' | 3070 | 3024 | 24 | A' | 3000 | |||
3 | A' | 2925 | 2881 | 37 | A' | 2844 | |||
4 | A' | 1445 | 1424 | -53 | A' | 1477 | |||
5 | A' | 1419 | 1398 | -57 | A' | 1455 | |||
6 | A' | 1297 | 1278 | -67 | A' | 1345 | |||
7 | A' | 1105 | 1088 | 28 | A' | 1060 | |||
8 | A' | 1022 | 1006 | -27 | A' | 1033 | |||
9 | A" | 2982 | 2938 | -22 | A" | 2960 | |||
10 | A" | 1430 | 1409 | -68 | A" | 1477 | |||
11 | A" | 1133 | 1116 | -49 | A" | 1165 | |||
12 | A" | 318 | 313 | 113 | 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.