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 | 107.6 | 0.4 |
CH3Cl | Methyl chloride | 108.2 | 108.2 | 0.0 |
CH3Cl | Methyl chloride | 108.2 | 108.2 | 0.0 |
CH2Cl2 | Methylene chloride | 108.1 | 107.9 | 0.3 |
CHF2Cl | difluorochloromethane | 110.7 | 108.8 | 2.0 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 112.6 | 114.3 | -1.7 |
CH2FCl | fluorochloromethane | 109.4 | 107.4 | 2.0 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.7 | -0.2 |
HCCl | Chloromethylene | 101.4 | 101.5 | -0.1 |
HCCl | Chloromethylene | 101.4 | 126.2 | -24.8 |
HCCl | Chloromethylene | 101.4 | 180.0 | -78.6 |
B97D3/daug-cc-pVTZ for aHCCl
Histogram of angle differences (in degrees) vs number of species
Differences greater than 40 are in the 40 bin. Differences less than -80 are in the -80 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-80 | -70 | -60 | -50 | -40 | -30 | -20 | -10 | 0 | 10 | 20 | 30 | 40 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCCl | Chloromethylene | -78.6 |
Most positive difference | CH2FCl | fluorochloromethane | 2.0 |