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 | 1162 | 1113 | -304 | A1 | 1417 | |||
2 | A1 | 716 | 686 | -187 | A1 | 873 | |||
3 | A1 | 359 | 344 | -128 | A1 | 472 | |||
4 | E | 867 | 831 | -160 | E | 991 | |||
5 | E | 341 | 327 | -155 | E | 482 | |||
6 | E | 236 | 226 | -110 | E | 336 |
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.