Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/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 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.767 | 0.039 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.635 |
Highest value | SF2- | sulfur difluoride anion | 1.894 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.765 | 1 | 2 |
SF | Monosulfur monofluoride | 1.681 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.635 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.894 | 1 | 2 |
1.894 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.711 | 1 | 2 |
1.711 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.793 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.687 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.785 | 1 | 3 |
1.785 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.724 | 1 | 3 |
1.724 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.787 | 1 | 3 |
1.787 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.739 | 1 | 2 |
1.794 | 1 | 3 | ||
1.794 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.801 | 1 | 4 |
1.801 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.770 | 1 | 2 |
1.770 | 1 | 3 | ||
1.770 | 1 | 4 | ||
1.770 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.768 | 1 | 2 |
1.795 | 1 | 3 | ||
1.795 | 1 | 4 | ||
1.795 | 1 | 5 | ||
1.795 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.731 | 1 | 2 |
1.742 | 1 | 3 | ||
1.742 | 1 | 4 | ||
1.742 | 1 | 5 | ||
1.731 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.780 | 1 | 3 |
1.780 | 1 | 4 | ||
1.791 | 1 | 5 | ||
1.791 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.760 | 1 | 2 |
1.760 | 1 | 3 | ||
1.760 | 1 | 4 | ||
1.760 | 1 | 5 | ||
1.760 | 1 | 6 | ||
1.760 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.752 | 1 | 3 |
1.752 | 1 | 4 | ||
1.752 | 1 | 5 | ||
1.752 | 1 | 6 | ||
1.756 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.772 | 1 | 8 |
1.772 | 1 | 9 | ||
1.766 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.781 | 1 | 3 |
1.781 | 1 | 4 | ||
1.781 | 1 | 5 | ||
1.781 | 1 | 6 | ||
1.769 | 1 | 7 | ||
1.781 | 2 | 8 | ||
1.781 | 2 | 9 | ||
1.781 | 2 | 10 | ||
1.781 | 2 | 11 | ||
1.769 | 2 | 12 |