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 |
---|---|---|---|---|
CCl4 | Carbon tetrachloride | 109.5 | 109.5 | -0.0 |
CHCl3 | Chloroform | 110.9 | 111.1 | -0.2 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 110.4 | 108.7 | 1.7 |
CH2Cl2 | Methylene chloride | 112.2 | 112.2 | -0.0 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 112.0 | 109.6 | 2.4 |
CH2CCl2 | Ethene, 1,1-dichloro- | 114.5 | 114.1 | 0.4 |
CCl2O | Phosgene | 111.9 | 112.6 | -0.7 |
CBrCl3 | Methane, bromotrichloro- | 109.7 | 108.9 | 0.8 |
CFCl3 | Trichloromonofluoromethane | 110.5 | 111.0 | -0.5 |
CF2Cl2 | difluorodichloromethane | 112.6 | 112.6 | -0.1 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 116.8 | 2.2 |
C2Cl4 | Tetrachloroethylene | 115.7 | 113.7 | 2.0 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.3 | 107.3 | 1.0 |
CCl2 | dichloromethylene | 109.2 | 109.4 | -0.1 |
HF/LANL2DZ for aClCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CCl2O | Phosgene | -0.7 |
Most positive difference | CH3CHCl2 | Ethane, 1,1-dichloro- | 2.4 |