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 | 1201 | 1124 | 19 | A1 | 1105 | |||
2 | A1 | 620 | 580 | -201 | A1 | 781 | |||
3 | A1 | 326 | 305 | -171 | A1 | 476 | |||
4 | E | 1236 | 1157 | -55 | E | 1212 | |||
5 | E | 349 | 326 | -237 | E | 563 | |||
6 | E | 268 | 250 | -100 | E | 350 |
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.