Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G**
35 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.607 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.529 |
Highest value | SF2- | sulfur difluoride anion | 1.819 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.616 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.532 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.819 | 1 | 2 |
1.819 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.612 | 1 | 2 |
1.612 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.661 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.622 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.612 | 1 | 3 |
1.612 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.596 | 1 | 2 |
1.668 | 1 | 3 | ||
1.668 | 1 | 4 | ||
SF4 | Sulfur tetrafluoride | 1.657 | 1 | 2 |
1.657 | 1 | 3 | ||
1.581 | 1 | 4 | ||
1.581 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.570 | 1 | 2 |
1.625 | 1 | 3 | ||
1.625 | 1 | 4 | ||
1.625 | 1 | 5 | ||
1.625 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.552 | 1 | 2 |
1.529 | 1 | 3 | ||
1.529 | 1 | 4 | ||
1.529 | 1 | 5 | ||
1.552 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.614 | 1 | 3 |
1.614 | 1 | 4 | ||
1.581 | 1 | 5 | ||
1.581 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.587 | 1 | 2 |
1.587 | 1 | 3 | ||
1.587 | 1 | 4 | ||
1.587 | 1 | 5 | ||
1.587 | 1 | 6 | ||
1.587 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.596 | 1 | 3 |
1.596 | 1 | 4 | ||
1.596 | 1 | 5 | ||
1.596 | 1 | 6 | ||
1.590 | 1 | 7 | ||
S2F10 | disulphur decafluoride | 1.601 | 1 | 3 |
1.601 | 1 | 4 | ||
1.601 | 1 | 5 | ||
1.601 | 1 | 6 | ||
1.587 | 1 | 7 | ||
1.601 | 2 | 8 | ||
1.601 | 2 | 9 | ||
1.601 | 2 | 10 | ||
1.601 | 2 | 11 | ||
1.587 | 2 | 12 |