Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/daug-cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
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 |