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 | 3008 | 3008 | 228 | A1 | 2780 | |||
2 | A1 | 1083 | 1083 | -75 | A1 | 1158 | |||
3 | A1 | 679 | 679 | 149 | A1 | 530 | |||
4 | E | 3099 | 3099 | 279 | E | 2820 | |||
5 | E | 1420 | 1420 | 33 | E | 1387 | |||
6 | E | 203 | 203 | -206 | E | 409 |
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.