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' | 3398 | 3191 | ||||||
2 | A' | 3262 | 3063 | ||||||
3 | A' | 3017 | 2833 | 5 | A' | 2828 | CH stretch | ||
4 | A' | 1944 | 1826 | 298 | A' | 1528 | CCO stretch | ||
5 | A' | 1513 | 1421 | -65 | A' | 1486 | CH2 scissors | ||
6 | A' | 1462 | 1373 | -3 | A' | 1376 | OCH deform | ||
7 | A' | 1164 | 1093 | -50 | A' | 1143 | CC stretch | ||
8 | A' | 967 | 909 | -48 | A' | 957 | CC stretch | ||
9 | A' | 512 | 481 | -19 | A' | 500 | CCO bend | ||
10 | A" | 1073 | 1008 | 305 | A" | 703 | CHO wag | ||
11 | A" | 672 | 632 | 75 | A" | 557 | CH2 wag | ||
12 | A" | 347 | 326 | -78 | 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.