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/STO-3G
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.732 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.606 |
Highest value | SF2- | sulfur difluoride anion | 2.178 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.656 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.606 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.717 | 1 | 2 |
2.178 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.684 | 1 | 2 |
1.684 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.734 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.669 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.740 | 1 | 3 |
1.740 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.699 | 1 | 2 |
1.769 | 1 | 3 | ||
1.769 | 1 | 4 | ||
SF4 | Sulfur tetrafluoride | 1.732 | 1 | 2 |
1.732 | 1 | 3 | ||
1.732 | 1 | 4 | ||
1.732 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.726 | 1 | 2 |
1.754 | 1 | 3 | ||
1.754 | 1 | 4 | ||
1.754 | 1 | 5 | ||
1.754 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.700 | 1 | 2 |
1.706 | 1 | 3 | ||
1.706 | 1 | 4 | ||
1.706 | 1 | 5 | ||
1.700 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.739 | 1 | 3 |
1.739 | 1 | 4 | ||
1.745 | 1 | 5 | ||
1.745 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.719 | 1 | 2 |
1.719 | 1 | 3 | ||
1.719 | 1 | 4 | ||
1.719 | 1 | 5 | ||
1.719 | 1 | 6 | ||
1.719 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.717 | 1 | 3 |
1.717 | 1 | 4 | ||
1.717 | 1 | 5 | ||
1.717 | 1 | 6 | ||
1.715 | 1 | 7 | ||
S2F10 | disulphur decafluoride | 1.738 | 1 | 3 |
1.738 | 1 | 4 | ||
1.738 | 1 | 5 | ||
1.738 | 1 | 6 | ||
1.728 | 1 | 7 | ||
1.738 | 2 | 8 | ||
1.738 | 2 | 9 | ||
1.738 | 2 | 10 | ||
1.738 | 2 | 11 | ||
1.728 | 2 | 12 |