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' | 1884 | 1744 | 29 | A' | 1715 | |||
2 | A' | 955 | 884 | 26 | A' | 858 | |||
3 | A' | 745 | 690 | 46 | A' | 644 | |||
4 | A' | 699 | 647 | 241 | A' | 406 | |||
5 | A' | 290 | 269 | -1 | A' | 270 | |||
6 | A" | 370 | 343 |
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.