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 | 120.0 | 1.0 |
SO2F2 | Sulfuryl fluoride | 124.0 | 125.0 | -1.1 |
SO2 | Sulfur dioxide | 119.5 | 118.2 | 1.3 |
SO2 | Sulfur dioxide | 119.5 | 118.2 | 1.3 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | 0.0 |
mPW1PW91/aug-cc-pVTZ for aOSO
Histogram of angle differences (in degrees) vs number of species
Differences greater than 1.2 are in the 1.2 bin. Differences less than -1.2 are in the -1.2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2F2 | Sulfuryl fluoride | -1.1 |
Most positive difference | SO2 | Sulfur dioxide | 1.3 |