Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CH2Cl | Ethyl chloride | 111.0 | 111.1 | -0.0 |
C2H3Cl | Ethene, chloro- | 122.3 | 123.1 | -0.8 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 108.1 | -1.7 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 111.0 | -3.1 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 109.0 | 109.1 | -0.1 |
CH2ClCHO | chloroacetaldehyde | 110.4 | 110.7 | -0.3 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.1 | 0.1 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 111.6 | -0.3 |
CH2ClCH2CH3 | Propane, 1-chloro- | 112.2 | 111.6 | 0.6 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.8 | 0.1 |
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 109.2 | 0.2 |
M06-2X/6-311+G(3df,2p) for aCCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCHCl2 | 1,1,2-trichloroethane | -3.1 |
Most positive difference | CH2ClCH2CH3 | Propane, 1-chloro- | 0.6 |