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' | 3371 | 3269 | -322 | A' | 3591 | |||
2 | A' | 1295 | 1256 | -444 | A' | 1700 | |||
3 | A' | 1077 | 1044 | -219 | A' | 1263 | |||
4 | A' | 773 | 750 | -41 | A' | 790 | |||
5 | A' | 504 | 489 | -107 | A' | 596 | |||
6 | A" | 527 | 511 | -32 | A" | 543 |
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.