IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CF3OF | Trifluoromethylhypofluorite | 104.8 | 102.6 | 2.2 |
PBE1PBE/3-21G for aCOF
Histogram of angle differences (in degrees) vs number of species
Differences greater than 2.2 are in the 2.2 bin. Differences less than -0.2 are in the -0.2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3OF | Trifluoromethylhypofluorite | 2.2 |
Most positive difference | CF3OF | Trifluoromethylhypofluorite | 2.2 |