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' | 3966 | 3966 | 285 | A' | 3681 | |||
2 | A' | 3214 | 3214 | 214 | A' | 3000 | |||
3 | A' | 3089 | 3089 | 245 | A' | 2844 | |||
4 | A' | 1566 | 1566 | 89 | A' | 1477 | |||
5 | A' | 1529 | 1529 | 74 | A' | 1455 | |||
6 | A' | 1428 | 1428 | 83 | A' | 1345 | |||
7 | A' | 1136 | 1136 | 76 | A' | 1060 | |||
8 | A' | 1099 | 1099 | 66 | A' | 1033 | |||
9 | A" | 3151 | 3151 | 191 | A" | 2960 | |||
10 | A" | 1553 | 1553 | 76 | A" | 1477 | |||
11 | A" | 1213 | 1213 | 48 | A" | 1165 | |||
12 | A" | 328 | 328 | 128 | 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.