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 | 2185 | 2139 | -61 | A1 | 2200 | |||
2 | A1 | 930 | 910 | -20 | A1 | 930 | |||
3 | A1 | 356 | 348 | -82 | A1 | 430 | |||
4 | E | 2204 | 2157 | -39 | E | 2196 | |||
5 | E | 917 | 898 | -52 | E | 950 | |||
6 | E | 613 | 600 | -33 | E | 633 |
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.