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)/TZVP
18 | |||||||||||||||||||||||||||||||
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.50 | 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 |
---|---|
1.623 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.533 |
Highest value | SF2- | sulfur difluoride anion | 1.887 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.641 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.547 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.887 | 1 | 2 |
1.887 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.631 | 1 | 2 |
1.631 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.726 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.647 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.637 | 1 | 3 |
1.637 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.604 | 1 | 2 |
1.701 | 1 | 3 | ||
1.701 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.587 | 1 | 4 |
1.587 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.685 | 1 | 2 |
1.685 | 1 | 3 | ||
1.585 | 1 | 4 | ||
1.585 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.574 | 1 | 2 |
1.636 | 1 | 3 | ||
1.636 | 1 | 4 | ||
1.636 | 1 | 5 | ||
1.636 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.558 | 1 | 2 |
1.533 | 1 | 3 | ||
1.533 | 1 | 4 | ||
1.533 | 1 | 5 | ||
1.558 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.632 | 1 | 3 |
1.632 | 1 | 4 | ||
1.584 | 1 | 5 | ||
1.584 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.591 | 1 | 2 |
1.591 | 1 | 3 | ||
1.591 | 1 | 4 | ||
1.591 | 1 | 5 | ||
1.591 | 1 | 6 | ||
1.591 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.605 | 1 | 3 |
1.605 | 1 | 4 | ||
1.605 | 1 | 5 | ||
1.605 | 1 | 6 | ||
1.601 | 1 | 7 |