IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH2FCl | fluorochloromethane | 109.4 | 106.5 | 2.9 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.1 | 0.4 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 106.5 | 105.2 | 1.3 |
HCCl | Chloromethylene | 101.4 | 99.6 | 1.8 |
HCCl | Chloromethylene | 101.4 | 124.8 | -23.4 |
LSDA/6-31G for aHCCl
Histogram of angle differences (in degrees) vs number of species
Differences greater than 35 are in the 35 bin. Differences less than -25 are in the -25 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCCl | Chloromethylene | -23.4 |
Most positive difference | CH2FCl | fluorochloromethane | 2.9 |