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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 |
---|---|---|---|---|
CH3CH2Cl | Ethyl chloride | 111.0 | 111.4 | -0.4 |
C2H3Cl | Ethene, chloro- | 122.3 | 123.3 | -1.0 |
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 109.2 | 0.2 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 111.2 | 110.7 | 0.5 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 108.0 | 106.3 | 1.7 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 109.7 | 109.8 | -0.1 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 107.9 | -1.5 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 111.4 | -3.5 |
CH2ClCHO | chloroacetaldehyde | 110.4 | 111.5 | -1.1 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.3 | -0.1 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.7 | 0.2 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 111.5 | 112.2 | -0.7 |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 109.9 | 109.1 | 0.8 |
CH2ClCH2CH3 | Propane, 1-chloro- | 112.2 | 111.8 | 0.4 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 111.8 | -0.5 |
CH2ClCH2CH2CH3 | Butane, 1-chloro- | 110.8 | 111.8 | -1.0 |
C3H5Cl3 | Propane, 1,2,3-trichloro- | 110.4 | 106.0 | 4.4 |
C3H5Cl3 | Propane, 1,2,3-trichloro- | 110.7 | 113.1 | -2.4 |
CH3CHClCH2CH3 | Butane, 2-chloro- | 112.4 | 108.9 | 3.5 |
B2PLYP=FULLultrafine/6-31G* for aCCCl
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-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCHCl2 | 1,1,2-trichloroethane | -3.5 |
Most positive difference | C3H5Cl3 | Propane, 1,2,3-trichloro- | 4.4 |