Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/aug-cc-pVDZ
25 | ||||||||||||||||||||||||||||
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 |
---|---|
1.641 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.550 |
Highest value | SF2- | sulfur difluoride anion | 1.885 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.660 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.571 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.885 | 1 | 2 |
1.885 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.650 | 1 | 2 |
1.650 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.745 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.666 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.658 | 1 | 3 |
1.658 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.622 | 1 | 2 |
1.716 | 1 | 3 | ||
1.716 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.607 | 1 | 4 |
1.607 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.699 | 1 | 2 |
1.699 | 1 | 3 | ||
1.606 | 1 | 4 | ||
1.606 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.595 | 1 | 2 |
1.655 | 1 | 3 | ||
1.655 | 1 | 4 | ||
1.655 | 1 | 5 | ||
1.655 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.579 | 1 | 2 |
1.550 | 1 | 3 | ||
1.550 | 1 | 4 | ||
1.550 | 1 | 5 | ||
1.579 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.648 | 1 | 3 |
1.648 | 1 | 4 | ||
1.601 | 1 | 5 | ||
1.601 | 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 | ||
1.616 | 1 | 7 |