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' | 3973 | 3804 | 266 | A' | 3538 | |||
2 | A' | 2393 | 2291 | 22 | A' | 2269 | |||
3 | A' | 1307 | 1251 | -76 | A' | 1327 | |||
4 | A' | 577 | 553 | -224 | A' | 777 | |||
5 | A' | 130 | 125 | -453 | A' | 577 | |||
6 | A" | 579 | 555 | -102 | 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.