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 | 1133 | 1113 | -209 | A1 | 1322 | |||
2 | A1 | 336 | 330 | -151 | A1 | 481 | |||
3 | A1 | 179 | 176 | -90 | A1 | 266 | |||
4 | E | 421 | 414 | -176 | E | 590 | |||
5 | E | 241 | 236 | -97 | E | 333 | |||
6 | E | 129 | 127 | -60 | 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.