IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 121.0 | 121.1 | -0.1 |
SO2 | Sulfur dioxide | 119.5 | 118.9 | 0.6 |
SO2 | Sulfur dioxide | 119.5 | 119.0 | 0.5 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | -0.0 |
PBEPBEultrafine/6-311G* for aOSO
Histogram of angle differences (in degrees) vs number of species
Differences greater than 1 are in the 1 bin. Differences less than -0.2 are in the -0.2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | 0.9 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6O2S | Dimethyl sulfone | -0.1 |
Most positive difference | SO2 | Sulfur dioxide | 0.6 |