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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 | |
B3LYP/aug-cc-pV(T+d)Z
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| 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 |
|---|---|
| 2.022 | 0.066 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SCl+ | sulfur monochloride cation | 1.892 |
| Highest value | SF5Cl | sulfur chloropentafluoride | 2.087 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SCl | sulfur monochloride | 1.995 | 1 | 2 |
| SCl+ | sulfur monochloride cation | 1.892 | 1 | 2 |
| SCl2 | Sulfur dichloride | 2.038 | 1 | 2 |
| 2.038 | 1 | 3 | ||
| ClSO | Sulfur chloride oxide | 2.083 | 1 | 2 |
| SF5Cl | sulfur chloropentafluoride | 2.087 | 1 | 2 |