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 | A' | 3863 | 3863 | 547 | A' | 3316 | |||
2 | A' | 1993 | 1993 | 196 | A' | 1797 | |||
3 | A' | 1365 | 1365 | 104 | A' | 1261 | |||
4 | A' | 1161 | 1161 | 73 | A' | 1088 | |||
5 | A' | 639 | 639 | 19 | A' | 620 | |||
6 | A" | 600 | 600 |
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.