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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 | |
PBEPBE/6-31+G**
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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 |
|---|---|
| 2.088 | 0.066 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCl+ | sulfur monochloride cation | 1.924 |
| Highest value | SCl- | sulfur monochloride anion | 2.168 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SCl- | sulfur monochloride anion | 2.168 | 1 | 2 |
| SCl | sulfur monochloride | 2.024 | 1 | 2 |
| SCl+ | sulfur monochloride cation | 1.924 | 1 | 2 |
| SCl2 | Sulfur dichloride | 2.068 | 1 | 2 |
| 2.068 | 1 | 3 | ||
| ClSO | Sulfur chloride oxide | 2.126 | 1 | 2 |
| SFCl | Sulfur chloride fluoride | 2.048 | 1 | 3 |
| SOCl2 | thionyl chloride | 2.159 | 1 | 3 |
| 2.159 | 1 | 4 | ||
| SO2Cl2 | Sulfuryl chloride | 2.094 | 1 | 4 |
| 2.094 | 1 | 5 | ||
| SF5Cl | sulfur chloropentafluoride | 2.116 | 1 | 2 |