IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CHF2Cl | difluorochloromethane | 110.1 | 109.6 | 0.5 |
CFCl3 | Trichloromonofluoromethane | 108.4 | 108.6 | -0.1 |
CF2Cl2 | difluorodichloromethane | 109.5 | 109.3 | 0.2 |
CF2Cl2 | difluorodichloromethane | 109.5 | 109.3 | 0.2 |
CF3Cl | Methane, chlorotrifluoro- | 110.3 | 110.1 | 0.2 |
CF3Cl | Methane, chlorotrifluoro- | 110.3 | 110.3 | 0.0 |
CH2FCl | fluorochloromethane | 110.1 | 110.8 | -0.7 |
CHFClBr | fluorochlorobromomethane | 109.9 | 110.0 | -0.1 |
CHFClBr | fluorochlorobromomethane | 109.9 | 109.7 | 0.2 |
CFCl | chlorofluoromethylene | 107.6 | 108.0 | -0.4 |
B3LYP/Def2TZVPP for aFCCl
Histogram of angle differences (in degrees) vs number of species
Differences greater than 0.4 are in the 0.4 bin. Differences less than -0.8 are in the -0.8 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.8 | -0.7 | -0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -9.99999999999999E-02 | 1.11022302462516E-16 | 0.1 | 0.2 | 0.3 | 0.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2FCl | fluorochloromethane | -0.7 |
Most positive difference | CHF2Cl | difluorochloromethane | 0.5 |