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 | 892 | 886 | -175 | A1 | 1061 | |||
2 | A1 | 646 | 642 | -73 | A1 | 715 | |||
3 | A1 | 439 | 436 | -113 | A1 | 549 | |||
4 | E | 1125 | 1118 | -197 | E | 1315 | |||
5 | E | 475 | 472 | -117 | E | 589 | |||
6 | E | 314 | 312 | -93 | E | 405 |
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.