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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
B97D3/daug-cc-pVTZ
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| 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.084 | 0.108 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCl+ | sulfur monochloride cation | 1.909 |
| Highest value | SSCl2 | Thiothionyl chloride | 2.199 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SCl- | sulfur monochloride anion | 2.153 | 1 | 2 |
| SCl | sulfur monochloride | 2.009 | 1 | 2 |
| SCl+ | sulfur monochloride cation | 1.909 | 1 | 2 |
| SFCl | Sulfur chloride fluoride | 2.036 | 1 | 3 |
| SSCl2 | Thiothionyl chloride | 2.199 | 2 | 3 |
| 2.199 | 2 | 4 |