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 | 1814 | 1678 | -250 | A1 | 1928 | |||
2 | A1 | 912 | 844 | -121 | A1 | 965 | |||
3 | A1 | 471 | 436 | -148 | A1 | 584 | |||
4 | B1 | 584 | 541 | -233 | B1 | 774 | |||
5 | B2 | 1264 | 1170 | -79 | B2 | 1249 | |||
6 | B2 | 505 | 467 | -159 | 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.