Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
Molecule problem. Defaulted to H2CO | |
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 | A1 | 2969 | 2819 | 37 | A1 | 2782 | |||
2 | A1 | 1822 | 1729 | -17 | A1 | 1746 | |||
3 | A1 | 1576 | 1496 | -4 | A1 | 1500 | |||
4 | B1 | 1208 | 1146 | -21 | B1 | 1167 | |||
5 | B2 | 3028 | 2874 | 31 | B2 | 2843 | |||
6 | B2 | 1289 | 1223 | -26 | B2 | 1249 |
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.