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 |
---|---|---|---|---|
CH3CCl3 | Ethane, 1,1,1-trichloro- | 108.5 | 110.2 | -1.7 |
CH3CH2Cl | Ethyl chloride | 111.0 | 111.5 | -0.5 |
C2H3Cl | Ethene, chloro- | 122.3 | 123.4 | -1.1 |
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 109.1 | 0.3 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 111.0 | 111.0 | 0.0 |
CH2CCl2 | Ethene, 1,1-dichloro- | 122.8 | 122.9 | -0.2 |
CH3COCl | Acetyl Chloride | 111.6 | 111.6 | 0.0 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 111.2 | 111.0 | 0.2 |
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 | 108.0 | -1.6 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 111.3 | -3.4 |
CHClCCl2 | Trichloroethylene | 120.1 | 120.0 | 0.1 |
CHClCCl2 | Trichloroethylene | 124.4 | 124.6 | -0.2 |
CHClCCl2 | Trichloroethylene | 122.5 | 124.2 | -1.7 |
CF2CCl2 | difluorodichloroethylene | 120.5 | 121.0 | -0.5 |
ClCOClCO | Oxalyl chloride | 111.7 | 111.6 | 0.1 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 109.0 | 109.2 | -0.2 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.1 | 0.1 |
C2Cl4 | Tetrachloroethylene | 122.2 | 122.6 | -0.4 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 124.2 | 125.3 | -1.1 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 123.8 | 121.6 | 2.2 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.9 | 118.9 | -0.0 |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 109.9 | 108.9 | 1.0 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.7 | 0.2 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 112.3 | -0.2 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 179.9 | -3.3 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 125.5 | 0.8 |
B3LYPultrafine/cc-pVTZ for aCCCl
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | -3.4 |
Most positive difference | CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 2.2 |