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' | 3012 | 2961 | -232 | A' | 3193 | |||
2 | A' | 1223 | 1202 | -105 | A' | 1307 | |||
3 | A' | 908 | 892 | -80 | A' | 972 | |||
4 | A' | 393 | 386 | -114 | A' | 500 | |||
5 | A" | 1304 | 1282 | -142 | A" | 1424 | |||
6 | A" | 849 | 835 | -53 | A" | 888 |
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.