Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/Def2TZVPP
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.047 | 0.049 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCl+ | sulfur monochloride cation | 1.897 |
Highest value | ClSO | Sulfur chloride oxide | 2.094 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SCl- | sulfur monochloride anion | 2.061 | 1 | 2 |
SCl | sulfur monochloride | 1.995 | 1 | 2 |
SCl+ | sulfur monochloride cation | 1.897 | 1 | 2 |
SCl2 | Sulfur dichloride | 2.030 | 1 | 2 |
2.030 | 1 | 3 | ||
ClS2 | Sulfur chloride | 2.073 | 1 | 2 |
ClSO | Sulfur chloride oxide | 2.094 | 1 | 2 |
SFCl | Sulfur chloride fluoride | 2.018 | 1 | 3 |
SOCl2 | thionyl chloride | 2.087 | 1 | 3 |
2.087 | 1 | 4 | ||
ClSSCl | Disulfur dichloride | 2.080 | 1 | 3 |
2.080 | 2 | 4 | ||
SO2Cl2 | Sulfuryl chloride | 2.051 | 1 | 4 |
2.051 | 1 | 5 | ||
SF5Cl | sulfur chloropentafluoride | 2.066 | 1 | 2 |