Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-121G
6 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | 2.20 | 2.22 | 2.24 | 2.26 | 2.28 | 2.30 | 2.32 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.270 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCl+ | sulfur monochloride cation | 2.095 |
Highest value | SCl- | sulfur monochloride anion | 2.334 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SCl- | sulfur monochloride anion | 2.334 | 1 | 2 |
SCl | sulfur monochloride | 2.191 | 1 | 2 |
SCl+ | sulfur monochloride cation | 2.095 | 1 | 2 |
SCl2 | Sulfur dichloride | 2.228 | 1 | 2 |
2.228 | 1 | 3 | ||
ClS2 | Sulfur chloride | 2.312 | 1 | 2 |
ClSO | Sulfur chloride oxide | 2.290 | 1 | 2 |
SFCl | Sulfur chloride fluoride | 2.213 | 1 | 3 |
SOCl2 | thionyl chloride | 2.331 | 1 | 3 |
2.331 | 1 | 4 | ||
ClSSCl | Disulfur dichloride | 2.276 | 1 | 3 |
2.276 | 2 | 4 | ||
SO2Cl2 | Sulfuryl chloride | 2.321 | 1 | 4 |
2.321 | 1 | 5 | ||
SF5Cl | sulfur chloropentafluoride | 2.302 | 1 | 2 |