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 | 120.8 | 0.2 |
SO2F2 | Sulfuryl fluoride | 124.0 | 125.7 | -1.7 |
SO2 | Sulfur dioxide | 119.5 | 118.6 | 0.9 |
SO2 | Sulfur dioxide | 119.5 | 118.6 | 0.9 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | -0.0 |
M06-2X/6-311G* for aOSO
Histogram of angle differences (in degrees) vs number of species
Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2F2 | Sulfuryl fluoride | -1.7 |
Most positive difference | SO2 | Sulfur dioxide | 0.9 |