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' | 1287 | 1239 | -12 | A' | 1251 | |||
2 | A' | 324 | 312 | -180 | A' | 492 | |||
3 | A' | 227 | 219 | -125 | A' | 344 | |||
4 | A' | 96 | 93 | -101 | A' | 194 | |||
5 | A" | 323 | 311 | -144 | A" | 455 | |||
6 | A" | 190 | 183 | -101 | A" | 284 |
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.