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 | 3489 | 3379 | 24 | Σ+ | 3355 | |||
2 | Σ | 2273 | 2201 | -54 | Σ+ | 2255 | |||
3 | Σ | 990 | 959 | -96 | Σ+ | 1055 | |||
4 | Π | 685 | 664 | 86 | Π | 578 | |||
5 | Π | 301 | 292 | -75 | Π | 367 |
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.