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 | 3509 | 3195 | 333 | A1 | 2862 | |||
2 | A1 | 1870 | 1702 | 57 | A1 | 1645 | |||
3 | A1 | 1691 | 1540 | -34 | A1 | 1574 | |||
4 | B1 | 1028 | 936 | -67 | B1 | 1003 | |||
5 | B2 | 3598 | 3275 | 471 | B2 | 2805 | |||
6 | B2 | 1443 | 1313 | 26 | B2 | 1288 |
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.