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 | ?a | 967 | 933 | -1268 | A1 | 2201 | |||
2 | ?a | 962 | 928 | -21 | A1 | 949 | |||
3 | ?a | 962 | 928 | 377 | A1 | 551 | |||
4 | A1 | 2284 | 2204 | 9 | E | 2195 | |||
5 | E | 2300 | 2219 | 1265 | E | 954 | |||
6 | E | 668 | 644 | -20 | E | 664 |
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.