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 | 679 | 649 | -124 | A1g | 774 | |||
2 | Eg | 673 | 643 | 2 | Eg | 642 | |||
3 | T1u | 1007 | 963 | 16 | T1u | 948 | |||
4 | T1u | 437 | 418 | -198 | T1u | 616 | |||
5 | T2g | 362 | 347 | -178 | T2g | 525 | |||
6 | T2u | 237 | 226 | -121 | 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.