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 | 1909 | 1697 | -231 | A1 | 1928 | |||
2 | A1 | 985 | 876 | -89 | A1 | 965 | |||
3 | A1 | 507 | 451 | -133 | A1 | 584 | |||
4 | B1 | 630 | 560 | -214 | B1 | 774 | |||
5 | B2 | 1429 | 1270 | 21 | B2 | 1249 | |||
6 | B2 | 548 | 487 | -139 | B2 | 626 |
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.