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' | 3881 | 3707 | 26 | A' | 3681 | |||
2 | A' | 3152 | 3010 | 10 | A' | 3000 | |||
3 | A' | 3017 | 2881 | 37 | A' | 2844 | |||
4 | A' | 1547 | 1478 | 1 | A' | 1477 | |||
5 | A' | 1524 | 1456 | 1 | A' | 1455 | |||
6 | A' | 1430 | 1366 | 21 | A' | 1345 | |||
7 | A' | 1118 | 1068 | 8 | A' | 1060 | |||
8 | A' | 1099 | 1050 | 17 | A' | 1033 | |||
9 | A" | 3074 | 2936 | -24 | A" | 2960 | |||
10 | A" | 1532 | 1463 | -14 | A" | 1477 | |||
11 | A" | 1198 | 1144 | -21 | A" | 1165 | |||
12 | A" | 361 | 345 | 145 | 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.