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' | 3402 | 3186 | ||||||
2 | A' | 3266 | 3059 | ||||||
3 | A' | 3004 | 2814 | -14 | A' | 2828 | CH stretch | ||
4 | A' | 1935 | 1812 | 284 | A' | 1528 | CCO stretch | ||
5 | A' | 1517 | 1421 | -65 | A' | 1486 | CH2 scissors | ||
6 | A' | 1472 | 1379 | 3 | A' | 1376 | OCH deform | ||
7 | A' | 1159 | 1085 | -58 | A' | 1143 | CC stretch | ||
8 | A' | 964 | 903 | -54 | A' | 957 | CC stretch | ||
9 | A' | 508 | 476 | -24 | A' | 500 | CCO bend | ||
10 | A" | 1079 | 1010 | 307 | A" | 703 | CHO wag | ||
11 | A" | 672 | 630 | 73 | A" | 557 | CH2 wag | ||
12 | A" | 372 | 349 | -55 | 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.