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' | 944 | 920 | -331 | A' | 1251 | |||
2 | A' | 382 | 372 | -120 | A' | 492 | |||
3 | A' | 250 | 244 | -100 | A' | 344 | |||
4 | A' | 124 | 121 | -73 | A' | 194 | |||
5 | A" | 374 | 364 | -91 | A" | 455 | |||
6 | A" | 213 | 207 | -77 | A" | 284 |
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.