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 | 646 | 620 | -87 | A1g | 707 | |||
2 | Eg | 652 | 626 | -33 | Eg | 659 | |||
3 | T1u | 766 | 735 | -45 | T1u | 780 | |||
4 | T1u | 369 | 354 | -83 | T1u | 437 | |||
5 | T2g | 335 | 322 | -83 | T2g | 405 | |||
6 | T2u | 215 | 206 | -58 | T2u | 264 |
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.