IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CCl4 | Carbon tetrachloride | 109.5 | 109.5 | -0.0 |
CHCl3 | Chloroform | 110.9 | 111.1 | -0.2 |
CHCl3 | Chloroform | 110.9 | 111.1 | -0.2 |
CH2Cl2 | Methylene chloride | 112.2 | 112.7 | -0.5 |
CH2Cl2 | Methylene chloride | 112.2 | 112.7 | -0.5 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 112.0 | 110.1 | 1.9 |
CH2CCl2 | Ethene, 1,1-dichloro- | 114.5 | 114.1 | 0.4 |
CCl2O | Phosgene | 111.9 | 111.9 | 0.0 |
CBrCl3 | Methane, bromotrichloro- | 109.7 | 109.6 | 0.1 |
CF2Cl2 | difluorodichloromethane | 112.6 | 111.9 | 0.6 |
CF2Cl2 | difluorodichloromethane | 112.6 | 111.9 | 0.6 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 117.7 | 1.3 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.3 | 107.7 | 0.6 |
CCl2 | dichloromethylene | 109.2 | 109.2 | 0.0 |
B3LYP/aug-cc-pVDZ for aClCCl
Histogram of angle differences (in degrees) vs number of species
Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 bin.
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 | CH2Cl2 | Methylene chloride | -0.5 |
Most positive difference | CH3CHCl2 | Ethane, 1,1-dichloro- | 1.9 |