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 | 2528 | 2362 | 46 | A1 | 2316 | |||
2 | A1 | 942 | 880 | 22 | A1 | 858 | |||
3 | A1 | 446 | 416 | -9 | A1 | 425 | |||
4 | E | 1142 | 1067 | 69 | E | 998 | |||
5 | E | 934 | 873 | 29 | E | 844 | |||
6 | E | 328 | 306 | -538 | E | 844 | |||
5 | E | 934 | 873 | 567 | E | 306 | |||
6 | E | 328 | 306 | 0 | E | 306 |
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.