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/aug-cc-pVTZ
35 | |||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.50 | 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 |
---|---|
1.616 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.521 |
Highest value | SF2- | sulfur difluoride anion | 1.862 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.742 | 1 | 2 |
SF | Monosulfur monofluoride | 1.620 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.526 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.862 | 1 | 2 |
1.862 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.615 | 1 | 2 |
1.615 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.691 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.631 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.621 | 1 | 3 |
1.621 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.664 | 1 | 3 |
1.664 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.643 | 1 | 3 |
1.643 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.590 | 1 | 2 |
1.692 | 1 | 3 | ||
1.692 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.570 | 1 | 4 |
1.570 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.682 | 1 | 2 |
1.682 | 1 | 3 | ||
1.576 | 1 | 4 | ||
1.576 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.594 | 3 | 4 |
SF5 | Sulfur pentafluoride | 1.564 | 1 | 2 |
1.638 | 1 | 3 | ||
1.638 | 1 | 4 | ||
1.638 | 1 | 5 | ||
1.638 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.554 | 1 | 2 |
1.521 | 1 | 3 | ||
1.521 | 1 | 4 | ||
1.521 | 1 | 5 | ||
1.554 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.627 | 1 | 3 |
1.627 | 1 | 4 | ||
1.574 | 1 | 5 | ||
1.574 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.590 | 1 | 2 |
1.590 | 1 | 3 | ||
1.590 | 1 | 4 | ||
1.590 | 1 | 5 | ||
1.590 | 1 | 6 | ||
1.590 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.601 | 1 | 3 |
1.601 | 1 | 4 | ||
1.601 | 1 | 5 | ||
1.601 | 1 | 6 | ||
1.594 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.614 | 1 | 8 |
1.610 | 1 | 9 | ||
1.592 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.607 | 1 | 3 |
1.607 | 1 | 4 | ||
1.607 | 1 | 5 | ||
1.607 | 1 | 6 | ||
1.584 | 1 | 7 | ||
1.607 | 2 | 8 | ||
1.607 | 2 | 9 | ||
1.607 | 2 | 10 | ||
1.607 | 2 | 11 | ||
1.584 | 2 | 12 |