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' | 3602 | 3411 | ||||||
2 | A' | 3176 | 3008 | ||||||
3 | A' | 3038 | 2877 | ||||||
4 | A' | 1891 | 1791 | 421 | A' | 1370 | +- 160 | ||
5 | A' | 1398 | 1324 | ||||||
6 | A' | 1046 | 991 | ||||||
7 | A' | 636 | 602 | ||||||
8 | A" | 1147 | 1086 | ||||||
9 | A" | 673 | 637 |
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.