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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 |
---|---|---|---|---|
C3H8 | Propane | 106.1 | 106.3 | -0.2 |
C3H8 | Propane | 107.3 | 107.9 | -0.6 |
C3H8 | Propane | 108.1 | 107.7 | 0.4 |
CH3CH2SH | ethanethiol | 106.6 | 97.0 | 9.6 |
CH3CH2SH | ethanethiol | 108.9 | 108.4 | 0.5 |
CH3CH2SH | ethanethiol | 108.9 | 108.2 | 0.7 |
CH3CH2SH | ethanethiol | 106.6 | 108.2 | -1.6 |
CH3CH2SH | ethanethiol | 108.1 | 108.3 | -0.2 |
CH3CH2SH | ethanethiol | 109.3 | 108.3 | 1.1 |
CH3SCH3 | Dimethyl sulfide | 109.6 | 108.7 | 0.9 |
CH3OCH3 | Dimethyl ether | 109.2 | 109.0 | 0.2 |
CH3OCH3 | Dimethyl ether | 108.0 | 108.3 | -0.3 |
CH3NHCH3 | Dimethylamine | 109.0 | 107.8 | 1.2 |
CH3NHCH3 | Dimethylamine | 109.0 | 108.4 | 0.6 |
CH3NHCH3 | Dimethylamine | 107.2 | 107.6 | -0.4 |
C2H5N | Aziridine | 115.7 | 114.6 | 1.1 |
CH3O | Methoxy radical | 107.6 | 107.9 | -0.4 |
CISD/6-31G** 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 | 9.6 |