Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/3-21G
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 |
---|---|
1.688 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.621 |
Highest value | SF2- | sulfur difluoride anion | 1.893 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.804 | 1 | 2 |
SF | Monosulfur monofluoride | 1.692 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.621 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.893 | 1 | 2 |
1.893 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.692 | 1 | 2 |
1.692 | 1 | 3 | ||
SF2+ | sulfur difluoride cation | 1.630 | 1 | 2 |
1.630 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.750 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.694 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.699 | 1 | 3 |
1.699 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.716 | 1 | 3 |
1.716 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.710 | 1 | 3 |
1.710 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.680 | 1 | 2 |
1.750 | 1 | 3 | ||
1.750 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.666 | 1 | 4 |
1.666 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.720 | 1 | 2 |
1.720 | 1 | 3 | ||
1.668 | 1 | 4 | ||
1.668 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.674 | 3 | 4 |
SF5 | Sulfur pentafluoride | 1.644 | 1 | 2 |
1.715 | 1 | 3 | ||
1.715 | 1 | 4 | ||
1.715 | 1 | 5 | ||
1.715 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.646 | 1 | 2 |
1.629 | 1 | 3 | ||
1.629 | 1 | 4 | ||
1.629 | 1 | 5 | ||
1.646 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.684 | 1 | 3 |
1.684 | 1 | 4 | ||
1.663 | 1 | 5 | ||
1.663 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.656 | 1 | 2 |
1.656 | 1 | 3 | ||
1.656 | 1 | 4 | ||
1.656 | 1 | 5 | ||
1.656 | 1 | 6 | ||
1.656 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.672 | 1 | 3 |
1.672 | 1 | 4 | ||
1.672 | 1 | 5 | ||
1.672 | 1 | 6 | ||
1.652 | 1 | 7 | ||
S2F10 | disulphur decafluoride | 1.685 | 1 | 3 |
1.685 | 1 | 4 | ||
1.685 | 1 | 5 | ||
1.685 | 1 | 6 | ||
1.646 | 1 | 7 | ||
1.685 | 2 | 8 | ||
1.685 | 2 | 9 | ||
1.685 | 2 | 10 | ||
1.685 | 2 | 11 | ||
1.646 | 2 | 12 |