IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CF2Cl2 | difluorodichloromethane | 109.5 | 109.3 | 0.2 |
CF3Cl | Methane, chlorotrifluoro- | 110.3 | 110.3 | -0.0 |
CFCl | chlorofluoromethylene | 107.6 | 106.9 | 0.7 |
CCSD=FULL/6-311+G(3df,2p) for aFCCl
Histogram of angle differences (in degrees) vs number of species
Differences greater than 1.1 are in the 1.1 bin. Differences less than -0.1 are in the -0.1 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | 0.9 | 1 | 1.1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3Cl | Methane, chlorotrifluoro- | -0.0 |
Most positive difference | CFCl | chlorofluoromethylene | 0.7 |