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/aug-cc-pVDZ
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.637 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.546 |
Highest value | SF2- | sulfur difluoride anion | 1.886 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.659 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.572 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.886 | 1 | 2 |
1.886 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.647 | 1 | 2 |
1.647 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.735 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.663 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.652 | 1 | 3 |
1.652 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.618 | 1 | 2 |
1.714 | 1 | 3 | ||
1.714 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.601 | 1 | 4 |
1.601 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.697 | 1 | 2 |
1.697 | 1 | 3 | ||
1.602 | 1 | 4 | ||
1.602 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.591 | 1 | 2 |
1.650 | 1 | 3 | ||
1.650 | 1 | 4 | ||
1.650 | 1 | 5 | ||
1.650 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.575 | 1 | 2 |
1.546 | 1 | 3 | ||
1.546 | 1 | 4 | ||
1.546 | 1 | 5 | ||
1.575 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.643 | 1 | 3 |
1.643 | 1 | 4 | ||
1.596 | 1 | 5 | ||
1.596 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.604 | 1 | 2 |
1.604 | 1 | 3 | ||
1.604 | 1 | 4 | ||
1.604 | 1 | 5 | ||
1.604 | 1 | 6 | ||
1.604 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.617 | 1 | 3 |
1.617 | 1 | 4 | ||
1.617 | 1 | 5 | ||
1.617 | 1 | 6 | ||
1.613 | 1 | 7 |