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 | A1 | 3211 | 3211 | 429 | A1 | 2782 | |||
2 | A1 | 1765 | 1765 | 19 | A1 | 1746 | |||
3 | A1 | 1592 | 1592 | 92 | A1 | 1500 | |||
4 | B1 | 1071 | 1071 | -96 | B1 | 1167 | |||
5 | B2 | 3335 | 3335 | 492 | B2 | 2843 | |||
6 | B2 | 1270 | 1270 | 21 | 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.