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 | 122.1 | -1.1 |
SO2F2 | Sulfuryl fluoride | 124.0 | 128.0 | -4.0 |
SO2 | Sulfur dioxide | 119.5 | 108.2 | 11.3 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | 0.0 |
H2SO4 | Sulfuric acid | 101.3 | 100.6 | 0.7 |
H2SO4 | Sulfuric acid | 123.3 | 131.2 | -7.9 |
SO2Cl2 | Sulfuryl chloride | 130.4 | 121.6 | 8.8 |
LSDA/STO-3G for aOSO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2SO4 | Sulfuric acid | -7.9 |
Most positive difference | SO2 | Sulfur dioxide | 11.3 |