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/6-31G
30 | |||||||||||||||||||||||||
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.742 | 0.046 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.659 |
Highest value | SF2- | sulfur difluoride anion | 1.923 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF | Monosulfur monofluoride | 1.728 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.659 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.923 | 1 | 2 |
1.923 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.728 | 1 | 2 |
1.728 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.810 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.737 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.754 | 1 | 3 |
1.754 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.719 | 1 | 2 |
1.793 | 1 | 3 | ||
1.793 | 1 | 4 | ||
SF4 | Sulfur tetrafluoride | 1.772 | 1 | 2 |
1.772 | 1 | 3 | ||
1.719 | 1 | 4 | ||
1.719 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.698 | 1 | 2 |
1.773 | 1 | 3 | ||
1.773 | 1 | 4 | ||
1.773 | 1 | 5 | ||
1.773 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.704 | 1 | 2 |
1.690 | 1 | 3 | ||
1.690 | 1 | 4 | ||
1.690 | 1 | 5 | ||
1.704 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.746 | 1 | 3 |
1.746 | 1 | 4 | ||
1.729 | 1 | 5 | ||
1.729 | 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 | 1.732 | 1 | 3 |
1.732 | 1 | 4 | ||
1.732 | 1 | 5 | ||
1.732 | 1 | 6 | ||
1.719 | 1 | 7 | ||
S2F10 | disulphur decafluoride | 1.742 | 1 | 3 |
1.742 | 1 | 4 | ||
1.742 | 1 | 5 | ||
1.742 | 1 | 6 | ||
1.706 | 1 | 7 | ||
1.742 | 2 | 8 | ||
1.742 | 2 | 9 | ||
1.742 | 2 | 10 | ||
1.742 | 2 | 11 | ||
1.706 | 2 | 12 |