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' | 1812 | 1727 | -105 | A' | 1832 | |||
2 | A' | 1790 | 1705 | 53 | A' | 1652 | |||
3 | A' | 1297 | 1236 | -69 | A' | 1305 | |||
4 | A' | 785 | 748 | -25 | A' | 773 | |||
5 | A' | 646 | 616 | -11 | A' | 627 | |||
6 | A' | 309 | 295 | 54 | A' | 241 | |||
7 | A' | 195 | 185 | -20 | A' | 205 | |||
8 | A" | 437 | 416 | 2 | A" | 414 | |||
9 | A" | 166 | 159 | 96 | A" | 63 |
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.