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/aug-cc-pVTZ
5 | ||||||||||||||||||||||
4 | ||||||||||||||||||||||
3 | ||||||||||||||||||||||
2 | ||||||||||||||||||||||
1 | ||||||||||||||||||||||
0 | ||||||||||||||||||||||
1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | ||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.070 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCl+ | sulfur monochloride cation | 1.904 |
Highest value | SCl- | sulfur monochloride anion | 2.148 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SCl- | sulfur monochloride anion | 2.148 | 1 | 2 |
SCl | sulfur monochloride | 2.008 | 1 | 2 |
SCl+ | sulfur monochloride cation | 1.904 | 1 | 2 |
SCl2 | Sulfur dichloride | 2.050 | 1 | 2 |
2.050 | 1 | 3 | ||
ClSO | Sulfur chloride oxide | 2.099 | 1 | 2 |
SFCl | Sulfur chloride fluoride | 2.032 | 1 | 3 |
SOCl2 | thionyl chloride | 2.129 | 1 | 3 |
2.129 | 1 | 4 | ||
ClSSCl | Disulfur dichloride | 2.109 | 1 | 3 |
2.109 | 2 | 4 | ||
SO2Cl2 | Sulfuryl chloride | 2.058 | 1 | 4 |
2.058 | 1 | 5 | ||
SF5Cl | sulfur chloropentafluoride | 2.097 | 1 | 2 |