Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/3-21G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.309 | 0.071 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCl+ | sulfur monochloride cation | 2.125 |
Highest value | SOCl2 | thionyl chloride | 2.378 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SCl- | sulfur monochloride anion | 2.355 | 1 | 2 |
SCl | sulfur monochloride | 2.220 | 1 | 2 |
SCl+ | sulfur monochloride cation | 2.125 | 1 | 2 |
SCl2 | Sulfur dichloride | 2.253 | 1 | 2 |
2.253 | 1 | 3 | ||
ClS2 | Sulfur chloride | 2.336 | 1 | 2 |
ClSO | Sulfur chloride oxide | 2.355 | 1 | 2 |
SFCl | Sulfur chloride fluoride | 2.272 | 1 | 3 |
SOCl2 | thionyl chloride | 2.378 | 1 | 3 |
2.378 | 1 | 4 | ||
ClSSCl | Disulfur dichloride | 2.296 | 1 | 3 |
2.296 | 2 | 4 | ||
SO2Cl2 | Sulfuryl chloride | 2.376 | 1 | 4 |
2.376 | 1 | 5 | ||
SF5Cl | sulfur chloropentafluoride | 2.360 | 1 | 2 |