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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 |
---|---|---|---|---|
CH3CCl3 | Ethane, 1,1,1-trichloro- | 108.5 | 110.2 | -1.6 |
CH3CH2Cl | Ethyl chloride | 111.0 | 111.5 | -0.4 |
C2H3Cl | Ethene, chloro- | 122.3 | 123.4 | -1.1 |
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 109.0 | 0.4 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 111.0 | 110.9 | 0.1 |
CH2CCl2 | Ethene, 1,1-dichloro- | 122.8 | 122.9 | -0.1 |
CH3COCl | Acetyl Chloride | 111.6 | 111.1 | 0.5 |
CH3CHClCH2CH3 | Butane, 2-chloro- | 112.4 | 108.6 | 3.8 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 111.2 | 110.3 | 0.9 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 108.0 | 105.5 | 2.5 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 109.7 | 109.7 | 0.0 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 107.7 | -1.3 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 111.1 | -3.2 |
CHClCCl2 | Trichloroethylene | 120.1 | 119.8 | 0.3 |
CHClCCl2 | Trichloroethylene | 124.4 | 124.4 | -0.0 |
CHClCCl2 | Trichloroethylene | 122.5 | 124.2 | -1.7 |
ClCOClCO | Oxalyl chloride | 111.7 | 111.2 | 0.5 |
C3H5Cl3 | Propane, 1,2,3-trichloro- | 110.7 | 112.7 | -2.0 |
C3H5Cl3 | Propane, 1,2,3-trichloro- | 110.4 | 105.3 | 5.1 |
C3H5ClO | Oxirane, (chloromethyl)- | 108.9 | 109.9 | -1.0 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 109.0 | 108.9 | 0.1 |
CH2ClCHO | chloroacetaldehyde | 110.4 | 111.1 | -0.7 |
C6H5Cl | chlorobenzene | 119.8 | 119.3 | 0.5 |
CH2ClCH2CH2CH3 | Butane, 1-chloro- | 110.8 | 111.8 | -1.0 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.1 | 0.1 |
C2Cl4 | Tetrachloroethylene | 122.2 | 122.3 | -0.2 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 124.2 | 125.3 | -1.1 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 108.0 | 106.9 | 1.1 |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 109.9 | 108.3 | 1.6 |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 110.3 | 115.0 | -4.7 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.6 | 0.3 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 111.5 | 112.2 | -0.7 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 112.1 | 0.0 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 180.0 | -3.4 |
C4H6O | Furan, 2,5-dihydro- | 109.3 | 109.9 | -0.6 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 125.4 | 0.9 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.9 | 118.9 | 0.0 |
CH2ClCH2CH3 | Propane, 1-chloro- | 112.2 | 112.3 | -0.1 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 112.3 | -1.0 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 123.8 | 121.5 | 2.3 |
C3H5Cl | 1-chloro-1-propene(E) | 121.9 | 123.3 | -1.4 |
C2Cl2 | dichloroacetylene | 180.0 | 180.0 | 0.0 |
C3H5Cl | 1-chloro-1-propene(Z) | 125.2 | 124.3 | 0.9 |
B97D3/aug-cc-pVTZ for aCCCl
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-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCHCHCH3 | 2-Butene, 1-chloro- | -4.7 |
Most positive difference | C3H5Cl3 | Propane, 1,2,3-trichloro- | 5.1 |