Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/3-21G
60 | |||||||||||||||||||||||||||||||
50 | |||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.655 | 0.156 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.587 |
Highest value | SF2- | sulfur difluoride anion | 2.849 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.761 | 1 | 2 |
SF | Monosulfur monofluoride | 1.664 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.599 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.755 | 1 | 2 |
2.849 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.652 | 1 | 2 |
1.652 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.671 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.659 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.633 | 1 | 3 |
1.633 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.673 | 1 | 3 |
1.673 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.638 | 1 | 3 |
1.638 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.635 | 1 | 2 |
1.722 | 1 | 3 | ||
1.722 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.603 | 1 | 4 |
1.603 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.677 | 1 | 2 |
1.677 | 1 | 3 | ||
1.616 | 1 | 4 | ||
1.616 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.610 | 3 | 4 |
SF5 | Sulfur pentafluoride | 1.596 | 1 | 2 |
1.664 | 1 | 3 | ||
1.664 | 1 | 4 | ||
1.664 | 1 | 5 | ||
1.664 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.605 | 1 | 2 |
1.587 | 1 | 3 | ||
1.587 | 1 | 4 | ||
1.587 | 1 | 5 | ||
1.605 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.637 | 1 | 3 |
1.637 | 1 | 4 | ||
1.608 | 1 | 5 | ||
1.608 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.612 | 1 | 2 |
1.612 | 1 | 3 | ||
1.612 | 1 | 4 | ||
1.612 | 1 | 5 | ||
1.612 | 1 | 6 | ||
1.612 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.626 | 1 | 3 |
1.626 | 1 | 4 | ||
1.626 | 1 | 5 | ||
1.626 | 1 | 6 | ||
1.609 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.636 | 1 | 8 |
1.632 | 1 | 9 | ||
1.617 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.633 | 1 | 3 |
1.633 | 1 | 4 | ||
1.633 | 1 | 5 | ||
1.633 | 1 | 6 | ||
1.603 | 1 | 7 | ||
1.633 | 2 | 8 | ||
1.633 | 2 | 9 | ||
1.633 | 2 | 10 | ||
1.633 | 2 | 11 | ||
1.603 | 2 | 12 |