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 | 1080 | 1030 | -292 | A1 | 1322 | |||
2 | A1 | 386 | 368 | -113 | A1 | 481 | |||
3 | A1 | 205 | 195 | -71 | A1 | 266 | |||
4 | E | 481 | 459 | -131 | E | 590 | |||
5 | E | 253 | 241 | -92 | E | 333 | |||
6 | E | 141 | 134 | -53 | 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.