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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3Br | methyl bromide | 111.2 | 111.2 | -0.0 |
CH2CHF | Ethene, fluoro- | 120.1 | 119.1 | 1.0 |
CH3CH2SH | ethanethiol | 108.9 | 108.6 | 0.3 |
CH3CH2SH | ethanethiol | 108.9 | 108.2 | 0.7 |
CH3CH2SH | ethanethiol | 108.1 | 108.2 | -0.1 |
CH3CH2SH | ethanethiol | 106.6 | 98.3 | 8.3 |
CH3CH2SH | ethanethiol | 106.6 | 108.2 | -1.6 |
CH3CH2SH | ethanethiol | 109.3 | 108.2 | 1.1 |
CH2Cl | chloromethyl radical | 122.6 | 121.3 | 1.3 |
ROHF/daug-cc-pVTZ for aHCH
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-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -1.6 |
Most positive difference | CH3CH2SH | ethanethiol | 8.3 |