Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
2.023 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCl+ | sulfur monochloride cation | 1.891 |
Highest value | SOCl2 | thionyl chloride | 2.081 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SCl | sulfur monochloride | 1.989 | 1 | 2 |
SCl+ | sulfur monochloride cation | 1.891 | 1 | 2 |
SCl2 | Sulfur dichloride | 2.027 | 1 | 2 |
2.027 | 1 | 3 | ||
ClSO | Sulfur chloride oxide | 2.075 | 1 | 2 |
SFCl | Sulfur chloride fluoride | 2.013 | 1 | 3 |
SOCl2 | thionyl chloride | 2.081 | 1 | 3 |
2.081 | 1 | 4 |