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 | 2628 | 2628 | 422 | A1 | 2206 | |||
2 | A1 | 1127 | 1127 | 137 | A1 | 990 | |||
3 | A1 | 877 | 877 | 5 | A1 | 872 | |||
4 | E | 2676 | 2676 | 480 | E | 2196 | |||
5 | E | 1111 | 1111 | 155 | E | 956 | |||
6 | E | 760 | 760 | 32 | E | 728 |
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.