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' | 3343 | 3188 | ||||||
2 | A' | 2217 | 2114 | ||||||
3 | A' | 1171 | 1116 | ||||||
4 | A' | 1107 | 1055 | ||||||
5 | A' | 890 | 848 | ||||||
6 | A' | 778 | 741 | ||||||
7 | A" | 2218 | 2115 | ||||||
8 | A" | 873 | 832 | ||||||
9 | A" | 473 | 451 |
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.