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 | 111.2 | -0.3 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 110.4 | 108.8 | 1.6 |
CH2Cl2 | Methylene chloride | 112.2 | 113.1 | -0.9 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 112.0 | 110.3 | 1.7 |
CH2CCl2 | Ethene, 1,1-dichloro- | 114.5 | 114.3 | 0.2 |
CCl2O | Phosgene | 111.9 | 111.7 | 0.2 |
CBrCl3 | Methane, bromotrichloro- | 109.7 | 109.6 | 0.1 |
CFCl3 | Trichloromonofluoromethane | 110.5 | 110.4 | 0.1 |
CF2Cl2 | difluorodichloromethane | 112.6 | 111.4 | 1.1 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 118.2 | 0.8 |
C2Cl4 | Tetrachloroethylene | 115.7 | 115.5 | 0.2 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.3 | 108.0 | 0.3 |
CCl2 | dichloromethylene | 109.2 | 109.1 | 0.1 |
mPW1PW91/cc-pVDZ for aClCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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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 | CH2Cl2 | Methylene chloride | -0.9 |
Most positive difference | CH3CHCl2 | Ethane, 1,1-dichloro- | 1.7 |