Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/cc-pVDZ
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.642 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.554 |
Highest value | SF2- | sulfur difluoride anion | 1.872 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.790 | 1 | 2 |
SF | Monosulfur monofluoride | 1.660 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.571 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.872 | 1 | 2 |
1.872 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.649 | 1 | 2 |
1.649 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.733 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.664 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.654 | 1 | 3 |
1.654 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.628 | 1 | 2 |
1.707 | 1 | 3 | ||
1.707 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.607 | 1 | 4 |
1.607 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.688 | 1 | 2 |
1.688 | 1 | 3 | ||
1.608 | 1 | 4 | ||
1.608 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.596 | 1 | 2 |
1.650 | 1 | 3 | ||
1.650 | 1 | 4 | ||
1.650 | 1 | 5 | ||
1.650 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.582 | 1 | 2 |
1.554 | 1 | 3 | ||
1.554 | 1 | 4 | ||
1.554 | 1 | 5 | ||
1.582 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.646 | 1 | 3 |
1.646 | 1 | 4 | ||
1.605 | 1 | 5 | ||
1.605 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.609 | 1 | 2 |
1.609 | 1 | 3 | ||
1.609 | 1 | 4 | ||
1.609 | 1 | 5 | ||
1.609 | 1 | 6 | ||
1.609 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.622 | 1 | 3 |
1.622 | 1 | 4 | ||
1.622 | 1 | 5 | ||
1.622 | 1 | 6 | ||
1.615 | 1 | 7 |