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' | 3331 | 3169 | ||||||
2 | A' | 3214 | 3057 | ||||||
3 | A' | 3023 | 2876 | 48 | A' | 2828 | CH stretch | ||
4 | A' | 1553 | 1477 | -51 | A' | 1528 | CCO stretch | ||
5 | A' | 1509 | 1436 | -50 | A' | 1486 | CH2 scissors | ||
6 | A' | 1333 | 1268 | -108 | A' | 1376 | OCH deform | ||
7 | A' | 1057 | 1005 | -138 | A' | 1143 | CC stretch | ||
8 | A' | 950 | 904 | -53 | A' | 957 | CC stretch | ||
9 | A' | 507 | 482 | -18 | A' | 500 | CCO bend | ||
10 | A" | 1076 | 1023 | 320 | A" | 703 | CHO wag | ||
11 | A" | 794 | 755 | 198 | A" | 557 | CH2 wag | ||
12 | A" | 513 | 488 | 84 | 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.