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 | 3306 | 3306 | 335 | A1 | 2971 | |||
2 | A1 | 1703 | 1703 | 248 | A1 | 1456 | |||
3 | A1 | 1188 | 1188 | 129 | A1 | 1059 | |||
4 | B1 | 1019 | 1019 | 28 | B1 | 990 | |||
5 | B2 | 3437 | 3437 | 413 | B2 | 3025 | |||
6 | B2 | 1109 | 1109 | 118 | B2 | 991 |
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.