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 | A1g | 717 | 648 | -126 | A1g | 774 | |||
2 | Eg | 691 | 624 | -18 | Eg | 642 | |||
3 | T1u | 1033 | 933 | -15 | T1u | 948 | |||
4 | T1u | 480 | 434 | -182 | T1u | 616 | |||
5 | T2g | 402 | 363 | -162 | T2g | 525 | |||
6 | T2u | 274 | 247 | -100 | T2u | 347 |
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.