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 |
CH2Cl2 | Methylene chloride | 112.2 | 112.8 | -0.6 |
CBrCl3 | Methane, bromotrichloro- | 109.7 | 109.5 | 0.2 |
CF2Cl2 | difluorodichloromethane | 112.6 | 111.7 | 0.9 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 118.2 | 0.8 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.3 | 108.5 | -0.2 |
CCl2 | dichloromethylene | 109.2 | 109.2 | 0.1 |
QCISD/cc-pVDZ for aClCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2Cl2 | Methylene chloride | -0.6 |
Most positive difference | CF2Cl2 | difluorodichloromethane | 0.9 |