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 | 565 | 543 | -231 | A1g | 774 | |||
2 | Eg | 541 | 520 | -122 | Eg | 642 | |||
3 | T1u | 787 | 756 | -191 | T1u | 948 | |||
4 | T1u | 388 | 373 | -243 | T1u | 616 | |||
5 | T2g | 336 | 323 | -202 | T2g | 525 | |||
6 | T2u | 221 | 213 | -134 | 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.