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/TZVP
6 | |||||||||||||||||||||||||
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 |
---|---|
2.103 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCl+ | sulfur monochloride cation | 1.923 |
Highest value | SCl- | sulfur monochloride anion | 2.192 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SCl- | sulfur monochloride anion | 2.192 | 1 | 2 |
SCl | sulfur monochloride | 2.034 | 1 | 2 |
SCl+ | sulfur monochloride cation | 1.923 | 1 | 2 |
SCl2 | Sulfur dichloride | 2.075 | 1 | 2 |
2.075 | 1 | 3 | ||
ClS2 | Sulfur chloride | 2.160 | 1 | 2 |
ClSO | Sulfur chloride oxide | 2.130 | 1 | 2 |
SFCl | Sulfur chloride fluoride | 2.057 | 1 | 3 |
SOCl2 | thionyl chloride | 2.158 | 1 | 3 |
2.158 | 1 | 4 | ||
ClSSCl | Disulfur dichloride | 2.135 | 1 | 3 |
2.135 | 2 | 4 | ||
SO2Cl2 | Sulfuryl chloride | 2.097 | 1 | 4 |
2.097 | 1 | 5 | ||
SF5Cl | sulfur chloropentafluoride | 2.116 | 1 | 2 |