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 | 3533 | 3361 | 25 | Σ | 3336 | |||
2 | Σ | 2263 | 2153 | -43 | Σ | 2196 | |||
3 | Σ | 1322 | 1257 | 3 | Σ | 1254 | |||
4 | Π | 568 | 541 | 4 | Π | 537 | |||
5 | Π | 299i | 285i | -509 | Π | 224 |
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.