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-121G
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 |
---|---|
1.795 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.685 |
Highest value | SF2- | sulfur difluoride anion | 1.974 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.878 | 1 | 2 |
SF | Monosulfur monofluoride | 1.764 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.685 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.974 | 1 | 2 |
1.974 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.765 | 1 | 2 |
1.765 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.879 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.778 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.810 | 1 | 3 |
1.810 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.806 | 1 | 3 |
1.806 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.835 | 1 | 3 |
1.835 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.753 | 1 | 2 |
1.842 | 1 | 3 | ||
1.842 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.793 | 1 | 4 |
1.793 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.826 | 1 | 2 |
1.826 | 1 | 3 | ||
1.757 | 1 | 4 | ||
1.757 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.819 | 3 | 4 |
SF5 | Sulfur pentafluoride | 1.739 | 1 | 2 |
1.829 | 1 | 3 | ||
1.829 | 1 | 4 | ||
1.829 | 1 | 5 | ||
1.829 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.749 | 1 | 2 |
1.736 | 1 | 3 | ||
1.736 | 1 | 4 | ||
1.736 | 1 | 5 | ||
1.749 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.802 | 1 | 3 |
1.802 | 1 | 4 | ||
1.787 | 1 | 5 | ||
1.787 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.768 | 1 | 2 |
1.768 | 1 | 3 | ||
1.768 | 1 | 4 | ||
1.768 | 1 | 5 | ||
1.768 | 1 | 6 | ||
1.768 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.783 | 1 | 3 |
1.783 | 1 | 4 | ||
1.783 | 1 | 5 | ||
1.783 | 1 | 6 | ||
1.770 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.798 | 1 | 8 |
1.794 | 1 | 9 | ||
1.772 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.806 | 1 | 3 |
1.806 | 1 | 4 | ||
1.806 | 1 | 5 | ||
1.806 | 1 | 6 | ||
1.739 | 1 | 7 | ||
1.806 | 2 | 8 | ||
1.806 | 2 | 9 | ||
1.806 | 2 | 10 | ||
1.806 | 2 | 11 | ||
1.739 | 2 | 12 |