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 | 656 | 633 | -140 | A1g | 774 | |||
2 | Eg | 648 | 625 | -16 | Eg | 642 | |||
3 | T1u | 962 | 928 | -20 | T1u | 948 | |||
4 | T1u | 438 | 423 | -193 | T1u | 616 | |||
5 | T2g | 368 | 355 | -170 | T2g | 525 | |||
6 | T2u | 235 | 227 | -120 | 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.