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' | 3793 | 3665 | 127 | A' | 3539 | |||
2 | A' | 1973 | 1906 | -83 | A' | 1989 | |||
3 | A' | 785 | 759 | -98 | A' | 857 | |||
4 | A' | 424 | 410 | -205 | A' | 615 | |||
5 | A' | 389 | 375 | -94 | A' | 469 | |||
6 | A" | 413 | 399 | -140 | A" | 539 |
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.