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' | 3823 | 3598 | 60 | A' | 3538 | |||
2 | A' | 2391 | 2251 | -18 | A' | 2269 | |||
3 | A' | 1343 | 1265 | -62 | A' | 1327 | |||
4 | A' | 609 | 573 | -203 | A' | 777 | |||
5 | A' | 510 | 480 | -97 | A' | 577 | |||
6 | A" | 590 | 555 | -101 | A" | 656 |
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.