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' | 3858 | 3709 | 171 | A' | 3538 | |||
2 | A' | 2340 | 2250 | -19 | A' | 2269 | |||
3 | A' | 1288 | 1238 | -89 | A' | 1327 | |||
4 | A' | 585 | 562 | -214 | A' | 777 | |||
5 | A' | 330 | 317 | -260 | A' | 577 | |||
6 | A" | 592 | 569 | -87 | 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.