Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/6-31G*
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.055 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCl+ | sulfur monochloride cation | 1.897 |
Highest value | SCl- | sulfur monochloride anion | 2.142 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SCl- | sulfur monochloride anion | 2.142 | 1 | 2 |
SCl | sulfur monochloride | 1.999 | 1 | 2 |
SCl+ | sulfur monochloride cation | 1.897 | 1 | 2 |
SCl2 | Sulfur dichloride | 2.037 | 1 | 2 |
2.037 | 1 | 3 | ||
ClSO | Sulfur chloride oxide | 2.083 | 1 | 2 |
SFCl | Sulfur chloride fluoride | 2.022 | 1 | 3 |
SOCl2 | thionyl chloride | 2.110 | 1 | 3 |
2.110 | 1 | 4 | ||
ClSSCl | Disulfur dichloride | 2.087 | 1 | 3 |
2.087 | 2 | 4 | ||
SO2Cl2 | Sulfuryl chloride | 2.046 | 1 | 4 |
2.046 | 1 | 5 | ||
SF5Cl | sulfur chloropentafluoride | 2.070 | 1 | 2 |