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 |
CH2Cl2 | Methylene chloride | 112.2 | 112.9 | -0.7 |
CBrCl3 | Methane, bromotrichloro- | 109.7 | 109.4 | 0.3 |
CF2Cl2 | difluorodichloromethane | 112.6 | 111.1 | 1.5 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 118.3 | 0.7 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.3 | 108.1 | 0.2 |
HSEh1PBE/6-31G(2df,p) for aClCCl
Histogram of angle differences (in degrees) vs number of species
Differences greater than 1.6 are in the 1.6 bin. Differences less than -0.8 are in the -0.8 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2Cl2 | Methylene chloride | -0.7 |
Most positive difference | CF2Cl2 | difluorodichloromethane | 1.5 |