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' | 3323 | 3323 | ||||||
2 | A' | 3206 | 3206 | ||||||
3 | A' | 3031 | 3031 | 203 | A' | 2828 | CH stretch | ||
4 | A' | 1544 | 1544 | 16 | A' | 1528 | CCO stretch | ||
5 | A' | 1487 | 1487 | 1 | A' | 1486 | CH2 scissors | ||
6 | A' | 1290 | 1290 | -86 | A' | 1376 | OCH deform | ||
7 | A' | 1031 | 1031 | -112 | A' | 1143 | CC stretch | ||
8 | A' | 824 | 824 | -133 | A' | 957 | CC stretch | ||
9 | A' | 475 | 475 | -25 | A' | 500 | CCO bend | ||
10 | A" | 1013 | 1013 | 310 | A" | 703 | CHO wag | ||
11 | A" | 809 | 809 | 252 | A" | 557 | CH2 wag | ||
12 | A" | 512 | 512 | 108 | 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.