Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-31G
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.799 | 0.047 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.688 |
Highest value | SF2- | sulfur difluoride anion | 1.975 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.881 | 1 | 2 |
SF | Monosulfur monofluoride | 1.765 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.688 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.975 | 1 | 2 |
1.975 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.767 | 1 | 2 |
1.767 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.882 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.780 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.815 | 1 | 3 |
1.815 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.807 | 1 | 3 |
1.807 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.839 | 1 | 3 |
1.839 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.758 | 1 | 2 |
1.845 | 1 | 3 | ||
1.845 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.801 | 1 | 4 |
1.801 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.830 | 1 | 2 |
1.830 | 1 | 3 | ||
1.762 | 1 | 4 | ||
1.762 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.827 | 3 | 4 |
SF5 | Sulfur pentafluoride | 1.746 | 1 | 2 |
1.833 | 1 | 3 | ||
1.833 | 1 | 4 | ||
1.833 | 1 | 5 | ||
1.833 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.755 | 1 | 2 |
1.744 | 1 | 3 | ||
1.744 | 1 | 4 | ||
1.744 | 1 | 5 | ||
1.755 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.808 | 1 | 3 |
1.808 | 1 | 4 | ||
1.794 | 1 | 5 | ||
1.794 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.772 | 1 | 2 |
1.772 | 1 | 3 | ||
1.772 | 1 | 4 | ||
1.772 | 1 | 5 | ||
1.772 | 1 | 6 | ||
1.772 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.789 | 1 | 3 |
1.789 | 1 | 4 | ||
1.789 | 1 | 5 | ||
1.789 | 1 | 6 | ||
1.775 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.801 | 1 | 8 |
1.797 | 1 | 9 | ||
1.776 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.801 | 1 | 3 |
1.801 | 1 | 4 | ||
1.801 | 1 | 5 | ||
1.801 | 1 | 6 | ||
1.751 | 1 | 7 | ||
1.801 | 2 | 8 | ||
1.801 | 2 | 9 | ||
1.801 | 2 | 10 | ||
1.801 | 2 | 11 | ||
1.751 | 2 | 12 |