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)/cc-pVTZ
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
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 |
---|---|
1.600 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.505 |
Highest value | SF2- | sulfur difluoride anion | 1.836 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.741 | 1 | 2 |
SF | Monosulfur monofluoride | 1.612 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.520 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.836 | 1 | 2 |
1.836 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.603 | 1 | 2 |
1.603 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.666 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.617 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.598 | 1 | 3 |
1.598 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.642 | 1 | 3 |
1.642 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.615 | 1 | 3 |
1.615 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.578 | 1 | 2 |
1.665 | 1 | 3 | ||
1.665 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.550 | 1 | 4 |
1.550 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.653 | 1 | 2 |
1.653 | 1 | 3 | ||
1.559 | 1 | 4 | ||
1.559 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.551 | 1 | 2 |
1.607 | 1 | 3 | ||
1.607 | 1 | 4 | ||
1.607 | 1 | 5 | ||
1.607 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.539 | 1 | 2 |
1.505 | 1 | 3 | ||
1.505 | 1 | 4 | ||
1.505 | 1 | 5 | ||
1.539 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.605 | 1 | 3 |
1.605 | 1 | 4 | ||
1.554 | 1 | 5 | ||
1.554 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.570 | 1 | 2 |
1.570 | 1 | 3 | ||
1.570 | 1 | 4 | ||
1.570 | 1 | 5 | ||
1.570 | 1 | 6 | ||
1.570 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.580 | 1 | 3 |
1.580 | 1 | 4 | ||
1.580 | 1 | 5 | ||
1.580 | 1 | 6 | ||
1.573 | 1 | 7 |