IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH2Cl2 | Methylene chloride | 112.2 | 112.3 | -0.1 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 117.0 | 2.0 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.3 | 107.2 | 1.1 |
MP3=FULL/6-31G for aClCCl
Histogram of angle differences (in degrees) vs number of species
Differences greater than 2.2 are in the 2.2 bin. Differences less than -0.2 are in the -0.2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2Cl2 | Methylene chloride | -0.1 |
Most positive difference | CF2CCl2 | difluorodichloroethylene | 2.0 |