Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/6-311+G(3df,2p)
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.022 | 0.084 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCl+ | sulfur monochloride cation | 1.872 |
Highest value | SCl- | sulfur monochloride anion | 2.102 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SCl- | sulfur monochloride anion | 2.102 | 1 | 2 |
SCl | sulfur monochloride | 1.974 | 1 | 2 |
SCl+ | sulfur monochloride cation | 1.872 | 1 | 2 |
SFCl | Sulfur chloride fluoride | 1.996 | 1 | 3 |
SSCl2 | Thiothionyl chloride | 2.094 | 2 | 3 |
2.094 | 2 | 4 |