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' | 1697 | 1514 | -245 | A' | 1759 | |||
2 | A' | 1335 | 1191 | -110 | A' | 1301 | |||
3 | A' | 1260 | 1124 | 196 | A' | 928 | |||
4 | A' | 823 | 735 | -69 | A' | 804 | |||
5 | A' | 589 | 525 | -108 | A' | 633 | |||
6 | A' | 422 | 377 | -78 | A' | 455 | |||
7 | A' | 241 | 215 | -88 | A' | 303 | |||
8 | A" | 504 | 450 | -259 | A" | 709 | |||
9 | A" | 138 | 123 | -29 | A" | 152 |
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.