IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CHCl3 | Chloroform | 108.0 | 108.9 | -0.9 |
CH3Cl | Methyl chloride | 108.2 | 108.6 | -0.4 |
CH2Cl2 | Methylene chloride | 108.1 | 108.3 | -0.1 |
CH2Cl2 | Methylene chloride | 108.1 | 108.3 | -0.2 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 112.6 | 116.2 | -3.7 |
CH2FCl | fluorochloromethane | 109.4 | 107.5 | 1.9 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.0 | 0.5 |
CCSD=FULL/6-31G(2df,p) for aHCCl
Histogram of angle differences (in degrees) vs number of species
Differences greater than 2 are in the 2 bin. Differences less than -4 are in the -4 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | -3.7 |
Most positive difference | CH2FCl | fluorochloromethane | 1.9 |