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' | 3767 | 3636 | 98 | A' | 3538 | |||
2 | A' | 2264 | 2185 | -83 | A' | 2269 | |||
3 | A' | 1220 | 1178 | -149 | A' | 1327 | |||
4 | A' | 615 | 594 | -183 | A' | 777 | |||
5 | A' | 562 | 542 | -35 | A' | 577 | |||
6 | A" | 576 | 556 | -100 | A" | 656 |
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.