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 |
---|---|---|---|---|
CHCl3 | Chloroform | 110.9 | 110.0 | 1.0 |
CH2Cl2 | Methylene chloride | 112.2 | 112.4 | -0.2 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 112.0 | 110.3 | 1.7 |
CH2CCl2 | Ethene, 1,1-dichloro- | 114.5 | 116.5 | -2.0 |
CCl2O | Phosgene | 111.9 | 111.7 | 0.3 |
CBrCl3 | Methane, bromotrichloro- | 109.7 | 109.3 | 0.4 |
CF2Cl2 | difluorodichloromethane | 112.6 | 111.4 | 1.1 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 118.2 | 0.8 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.3 | 108.4 | -0.1 |
QCISD/6-31G(2df,p) for aClCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CCl2 | Ethene, 1,1-dichloro- | -2.0 |
Most positive difference | CH3CHCl2 | Ethane, 1,1-dichloro- | 1.7 |