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' | 1055 | 1048 | -32 | A' | 1080 | |||
2 | A' | 682 | 678 | -118 | A' | 796 | |||
3 | A' | 434 | 431 | -71 | A' | 502 | |||
4 | A' | 301 | 299 | -40 | A' | 339 | |||
5 | A' | 274 | 272 | -34 | A' | 306 | |||
6 | A' | 199 | 198 | -20 | A' | 218 | |||
7 | A" | 650 | 645 | -193 | A" | 838 | |||
8 | A" | 333 | 331 | -61 | A" | 392 | |||
9 | A" | 189 | 188 | -16 | A" | 204 |
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.