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 | 787 | 768 | -82 | A1 | 850 | |||
2 | A1 | 374 | 365 | -85 | A1 | 450 | |||
3 | A1 | 137 | 134 | -16 | A1 | 150 | |||
4 | B1 | 210 | 205 | -15 | B1 | 220 | |||
5 | B2 | 570 | 557 | -53 | B2 | 610 | |||
6 | B2 | 183 | 179 | -21 | B2 | 200 |
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.