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 | Σg | 2589 | 2481 | 45 | Σg | 2436 | |||
2 | Σg | 810 | 776 | -11 | Σg | 787 | |||
3 | Σu | 1401 | 1343 | -7 | Σu | 1350 | |||
4 | Πg | 217 | 208 | -62 | Πg | 270 | |||
5 | Πu | 284 | 273 | 5 | Πu | 268 |
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.