IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3COCl | Acetyl Chloride | 121.2 | 120.7 | 0.5 |
CH3COCl | Acetyl Chloride | 121.2 | 120.5 | 0.7 |
CCl2O | Phosgene | 124.0 | 124.2 | -0.1 |
CCl2O | Phosgene | 124.0 | 124.4 | -0.4 |
CCl2O | Phosgene | 124.0 | 124.2 | -0.2 |
MP2/cc-pVTZ for aOCCl
Histogram of angle differences (in degrees) vs number of species
Differences greater than 0.8 are in the 0.8 bin. Differences less than -0.4 are in the -0.4 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.4 | -0.3 | -0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CCl2O | Phosgene | -0.4 |
Most positive difference | CH3COCl | Acetyl Chloride | 0.7 |