Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 121.0 | 120.8 | 0.2 |
SO2F2 | Sulfuryl fluoride | 124.0 | 125.1 | -1.1 |
SO2 | Sulfur dioxide | 119.5 | 119.3 | 0.2 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | -0.0 |
H2SO4 | Sulfuric acid | 101.3 | 101.2 | 0.1 |
H2SO4 | Sulfuric acid | 123.3 | 124.5 | -1.2 |
SO2Cl2 | Sulfuryl chloride | 130.4 | 123.5 | 6.8 |
BLYP/3-21G* for aOSO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2SO4 | Sulfuric acid | -1.2 |
Most positive difference | SO2Cl2 | Sulfuryl chloride | 6.8 |