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' | 3344 | 3178 | ||||||
2 | A' | 3210 | 3050 | ||||||
3 | A' | 2955 | 2808 | -19 | A' | 2828 | CH stretch | ||
4 | A' | 1979 | 1881 | 353 | A' | 1528 | CCO stretch | ||
5 | A' | 1491 | 1417 | -69 | A' | 1486 | CH2 scissors | ||
6 | A' | 1451 | 1378 | 2 | A' | 1376 | OCH deform | ||
7 | A' | 1145 | 1088 | -55 | A' | 1143 | CC stretch | ||
8 | A' | 947 | 900 | -57 | A' | 957 | CC stretch | ||
9 | A' | 510 | 484 | -16 | A' | 500 | CCO bend | ||
10 | A" | 1070 | 1017 | 314 | A" | 703 | CHO wag | ||
11 | A" | 660 | 627 | 70 | A" | 557 | CH2 wag | ||
12 | A" | 360 | 342 | -62 | 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.