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 | 3052 | 2891 | 781 | A1 | 2110 | |||
2 | A1 | 1568 | 1485 | 349 | A1 | 1136 | |||
3 | A1 | 1110 | 1052 | 61 | A1 | 991 | |||
4 | E | 3115 | 2950 | 692 | E | 2258 | |||
5 | E | 1574 | 1491 | 419 | E | 1072 | |||
6 | E | 1197 | 1134 | 231 | E | 903 |
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.