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' | 1064 | 949 | -386 | A' | 1335 | |||
2 | A' | 765 | 683 | -125 | A' | 808 | |||
3 | A' | 380 | 339 | -191 | A' | 530 | |||
4 | A' | 260 | 232 | -146 | A' | 378 | |||
5 | A" | 701 | 625 | -122 | A" | 747 | |||
6 | A" | 291 | 260 | -133 | A" | 393 |
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.