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 | 625 | 619 | -88 | A1g | 707 | |||
2 | Eg | 621 | 615 | -44 | Eg | 659 | |||
3 | T1u | 726 | 719 | -61 | T1u | 780 | |||
4 | T1u | 331 | 328 | -109 | T1u | 437 | |||
5 | T2g | 299 | 297 | -108 | T2g | 405 | |||
6 | T2u | 178 | 176 | -88 | 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.