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/STO-3G
60 | |||||||||||||||||||||||||||||||||||||
50 | |||||||||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | 5.00 | 5.50 | 6.00 | 6.50 | 7.00 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.766 | 0.581 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.614 |
Highest value | SF5 | Sulfur pentafluoride | 6.019 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.690 | 1 | 2 |
SF | Monosulfur monofluoride | 1.633 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.614 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.681 | 1 | 2 |
2.303 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.641 | 1 | 2 |
1.641 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.654 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.638 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.650 | 1 | 3 |
1.650 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.650 | 1 | 3 |
1.650 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.653 | 1 | 3 |
1.653 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.640 | 1 | 2 |
1.642 | 1 | 3 | ||
3.263 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.645 | 1 | 4 |
1.645 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.675 | 1 | 2 |
1.675 | 1 | 3 | ||
1.675 | 1 | 4 | ||
1.675 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.646 | 3 | 4 |
SF5 | Sulfur pentafluoride | 6.019 | 1 | 2 |
1.680 | 1 | 3 | ||
1.680 | 1 | 4 | ||
1.680 | 1 | 5 | ||
1.680 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.656 | 1 | 2 |
1.661 | 1 | 3 | ||
1.661 | 1 | 4 | ||
1.661 | 1 | 5 | ||
1.656 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.671 | 1 | 3 |
1.671 | 1 | 4 | ||
1.671 | 1 | 5 | ||
1.671 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.652 | 1 | 2 |
1.652 | 1 | 3 | ||
1.652 | 1 | 4 | ||
1.652 | 1 | 5 | ||
1.652 | 1 | 6 | ||
1.652 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.660 | 1 | 3 |
1.660 | 1 | 4 | ||
1.660 | 1 | 5 | ||
1.660 | 1 | 6 | ||
1.652 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.663 | 1 | 8 |
1.663 | 1 | 9 | ||
1.660 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.676 | 1 | 3 |
1.676 | 1 | 4 | ||
1.676 | 1 | 5 | ||
1.676 | 1 | 6 | ||
1.666 | 1 | 7 | ||
1.676 | 2 | 8 | ||
1.676 | 2 | 9 | ||
1.676 | 2 | 10 | ||
1.676 | 2 | 11 | ||
1.666 | 2 | 12 |