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 | 3916 | 3916 | 205 | Σ | 3711 | |||
2 | Σ | 3258 | 3258 | 482 | Σ | 2775 | |||
3 | Σ | 2030 | 2030 | 244 | Σ | 1786 | |||
4 | Π | 803 | 803 | 126 | Π | 677 | |||
5 | Π | 562 | 562 | 101 | Π | 461 |
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.