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/3-21G*
35 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.632 | 0.056 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.560 |
Highest value | SF2- | sulfur difluoride anion | 1.859 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.775 | 1 | 2 |
SF | Monosulfur monofluoride | 1.652 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.570 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.859 | 1 | 2 |
1.859 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.644 | 1 | 2 |
1.644 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.693 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.653 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.640 | 1 | 3 |
1.640 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.685 | 1 | 3 |
1.685 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.658 | 1 | 3 |
1.658 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.634 | 1 | 2 |
1.696 | 1 | 3 | ||
1.696 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.595 | 1 | 4 |
1.595 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.670 | 1 | 2 |
1.670 | 1 | 3 | ||
1.613 | 1 | 4 | ||
1.613 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.592 | 1 | 2 |
1.649 | 1 | 3 | ||
1.649 | 1 | 4 | ||
1.649 | 1 | 5 | ||
1.649 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.574 | 1 | 2 |
1.560 | 1 | 3 | ||
1.560 | 1 | 4 | ||
1.560 | 1 | 5 | ||
1.574 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.629 | 1 | 3 |
1.629 | 1 | 4 | ||
1.611 | 1 | 5 | ||
1.611 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.599 | 1 | 2 |
1.599 | 1 | 3 | ||
1.599 | 1 | 4 | ||
1.599 | 1 | 5 | ||
1.599 | 1 | 6 | ||
1.599 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.608 | 1 | 3 |
1.608 | 1 | 4 | ||
1.608 | 1 | 5 | ||
1.608 | 1 | 6 | ||
1.601 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.621 | 1 | 8 |
1.616 | 1 | 9 | ||
1.603 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.616 | 1 | 3 |
1.616 | 1 | 4 | ||
1.616 | 1 | 5 | ||
1.616 | 1 | 6 | ||
1.600 | 1 | 7 | ||
1.616 | 2 | 8 | ||
1.616 | 2 | 9 | ||
1.616 | 2 | 10 | ||
1.616 | 2 | 11 | ||
1.600 | 2 | 12 |