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 |
---|---|---|---|---|
SOCl2 | thionyl chloride | 96.1 | 98.3 | -2.2 |
SO2Cl2 | Sulfuryl chloride | 96.1 | 100.8 | -4.7 |
SCl2 | Sulfur dichloride | 102.7 | 101.7 | 1.0 |
HF/6-31G for aClSCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2Cl2 | Sulfuryl chloride | -4.7 |
Most positive difference | SCl2 | Sulfur dichloride | 1.0 |