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 | 2322 | 2234 | -82 | A1 | 2316 | |||
2 | A1 | 764 | 734 | -124 | A1 | 858 | |||
3 | A1 | 359 | 346 | -79 | A1 | 425 | |||
4 | E | 938 | 903 | -95 | E | 998 | |||
5 | E | 792 | 762 | -82 | E | 844 | |||
6 | E | 251 | 242 | -64 | 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.