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 | A1 | 584 | 574 | -173 | A1 | 747 | |||
2 | A1 | 289 | 285 | -44 | A1 | 329 | |||
3 | A1 | 202 | 199 | -11 | A1 | 210 | |||
4 | E | 640 | 629 | -46 | E | 675 | |||
5 | E | 201 | 197 | -14 | E | 211 | |||
6 | E | 134 | 132 | -9 | E | 141 |
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.