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' | 1263 | 1245 | -90 | A' | 1335 | |||
2 | A' | 777 | 767 | -42 | A' | 808 | |||
3 | A' | 464 | 457 | -73 | A' | 530 | |||
4 | A' | 311 | 306 | -71 | A' | 378 | |||
5 | A" | 734 | 724 | -23 | A" | 747 | |||
6 | A" | 336 | 331 | -61 | A" | 393 |
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.