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 | A1 | 1182 | 1139 | -183 | A1 | 1322 | |||
2 | A1 | 372 | 358 | -123 | A1 | 481 | |||
3 | A1 | 196 | 189 | -77 | A1 | 266 | |||
4 | E | 460 | 443 | -147 | E | 590 | |||
5 | E | 260 | 250 | -83 | E | 333 | |||
6 | E | 142 | 136 | -51 | E | 187 |
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.