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' | 1867 | 1745 | -87 | A' | 1832 | |||
2 | A' | 1795 | 1677 | 25 | A' | 1652 | |||
3 | A' | 1324 | 1237 | -68 | A' | 1305 | |||
4 | A' | 770 | 719 | -54 | A' | 773 | |||
5 | A' | 617 | 577 | -50 | A' | 627 | |||
6 | A' | 312 | 291 | 50 | A' | 241 | |||
7 | A' | 180 | 168 | -37 | A' | 205 | |||
8 | A" | 432 | 404 | -10 | A" | 414 | |||
9 | A" | 176 | 164 | 101 | A" | 63 |
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.