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' | 1992 | 1925 | 166 | A' | 1759 | |||
2 | A' | 1214 | 1173 | -128 | A' | 1301 | |||
3 | A' | 821 | 793 | -135 | A' | 928 | |||
4 | A' | 688 | 665 | -139 | A' | 804 | |||
5 | A' | 451 | 436 | -197 | A' | 633 | |||
6 | A' | 284 | 274 | -181 | A' | 455 | |||
7 | A' | 205 | 198 | -105 | A' | 303 | |||
8 | A" | 548 | 530 | -179 | A" | 709 | |||
9 | A" | 104 | 100 | -52 | A" | 152 |
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.