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 | Σ | 2386 | 2265 | 8 | Σ | 2257 | |||
2 | Σ | 2003 | 1901 | -6 | Σ | 1907 | |||
3 | Σ | 981 | 931 | -4 | Σ | 935 | |||
4 | Π | 615 | 584 | 3 | Π | 581 | |||
5 | Π | 181 | 172 | 63 | Π | 109 |
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.