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' | 1052 | 1045 | -30 | A' | 1075 | |||
2 | A' | 646 | 642 | -164 | A' | 806 | |||
3 | A' | 407 | 404 | -56 | A' | 460 | |||
4 | A' | 303 | 301 | -40 | A' | 341 | |||
5 | A' | 243 | 241 | -27 | A' | 268 | |||
6 | A' | 150 | 149 | -13 | A' | 162 | |||
7 | A" | 680 | 675 | -79 | A" | 754 | |||
8 | A" | 275 | 273 | -35 | A" | 308 | |||
9 | A" | 180 | 179 | -17 | A" | 196 |
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.