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' | 3417 | 3417 | ||||||
2 | A' | 3301 | 3301 | ||||||
3 | A' | 3114 | 3114 | 286 | A' | 2828 | CH stretch | ||
4 | A' | 1928 | 1928 | 400 | A' | 1528 | CCO stretch | ||
5 | A' | 1585 | 1585 | 99 | A' | 1486 | CH2 scissors | ||
6 | A' | 1529 | 1529 | 153 | A' | 1376 | OCH deform | ||
7 | A' | 1222 | 1222 | 79 | A' | 1143 | CC stretch | ||
8 | A' | 1020 | 1020 | 63 | A' | 957 | CC stretch | ||
9 | A' | 543 | 543 | 43 | A' | 500 | CCO bend | ||
10 | A" | 1083 | 1083 | 380 | A" | 703 | CHO wag | ||
11 | A" | 662 | 662 | 105 | A" | 557 | CH2 wag | ||
12 | A" | 374 | 374 | -30 | A" | 404 | Torsion |
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.