Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31+G**
30 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.615 | 0.060 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.529 |
Highest value | SF2- | sulfur difluoride anion | 1.852 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.626 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.535 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.852 | 1 | 2 |
1.852 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.621 | 1 | 2 |
1.621 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.690 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.635 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.626 | 1 | 3 |
1.626 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.599 | 1 | 2 |
1.687 | 1 | 3 | ||
1.687 | 1 | 4 | ||
SF4 | Sulfur tetrafluoride | 1.676 | 1 | 2 |
1.676 | 1 | 3 | ||
1.585 | 1 | 4 | ||
1.585 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.573 | 1 | 2 |
1.635 | 1 | 3 | ||
1.635 | 1 | 4 | ||
1.635 | 1 | 5 | ||
1.635 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.555 | 1 | 2 |
1.529 | 1 | 3 | ||
1.529 | 1 | 4 | ||
1.529 | 1 | 5 | ||
1.555 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.626 | 1 | 3 |
1.626 | 1 | 4 | ||
1.582 | 1 | 5 | ||
1.582 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.592 | 1 | 2 |
1.592 | 1 | 3 | ||
1.592 | 1 | 4 | ||
1.592 | 1 | 5 | ||
1.592 | 1 | 6 | ||
1.592 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.602 | 1 | 3 |
1.602 | 1 | 4 | ||
1.602 | 1 | 5 | ||
1.602 | 1 | 6 | ||
1.597 | 1 | 7 | ||
S2F10 | disulphur decafluoride | 1.605 | 1 | 3 |
1.605 | 1 | 4 | ||
1.605 | 1 | 5 | ||
1.605 | 1 | 6 | ||
1.591 | 1 | 7 | ||
1.605 | 2 | 8 | ||
1.605 | 2 | 9 | ||
1.605 | 2 | 10 | ||
1.605 | 2 | 11 | ||
1.591 | 2 | 12 |