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' | 3922 | 3922 | 241 | A' | 3681 | |||
2 | A' | 3181 | 3181 | 181 | A' | 3000 | |||
3 | A' | 3046 | 3046 | 202 | A' | 2844 | |||
4 | A' | 1556 | 1556 | 79 | A' | 1477 | |||
5 | A' | 1532 | 1532 | 77 | A' | 1455 | |||
6 | A' | 1436 | 1436 | 91 | A' | 1345 | |||
7 | A' | 1128 | 1128 | 68 | A' | 1060 | |||
8 | A' | 1105 | 1105 | 72 | A' | 1033 | |||
9 | A" | 3103 | 3103 | 143 | A" | 2960 | |||
10 | A" | 1540 | 1540 | 63 | A" | 1477 | |||
11 | A" | 1205 | 1205 | 40 | A" | 1165 | |||
12 | A" | 361 | 361 | 161 | 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.