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/STO-3G
50 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.747 | 0.062 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF+ | sulfur monofluoride cation | 1.616 |
Highest value | SF2- | sulfur difluoride anion | 2.185 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.749 | 1 | 2 |
SF | Monosulfur monofluoride | 1.666 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.616 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.730 | 1 | 2 |
2.185 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.695 | 1 | 2 |
1.695 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.750 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.677 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.756 | 1 | 3 |
1.756 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.705 | 1 | 3 |
1.705 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.758 | 1 | 3 |
1.758 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.712 | 1 | 2 |
1.782 | 1 | 3 | ||
1.782 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.767 | 1 | 4 |
1.767 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.747 | 1 | 2 |
1.747 | 1 | 3 | ||
1.747 | 1 | 4 | ||
1.747 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.769 | 3 | 4 |
SF5 | Sulfur pentafluoride | 1.742 | 1 | 2 |
1.770 | 1 | 3 | ||
1.770 | 1 | 4 | ||
1.770 | 1 | 5 | ||
1.770 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.715 | 1 | 2 |
1.721 | 1 | 3 | ||
1.721 | 1 | 4 | ||
1.721 | 1 | 5 | ||
1.715 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.756 | 1 | 3 |
1.756 | 1 | 4 | ||
1.763 | 1 | 5 | ||
1.763 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.735 | 1 | 2 |
1.735 | 1 | 3 | ||
1.735 | 1 | 4 | ||
1.735 | 1 | 5 | ||
1.735 | 1 | 6 | ||
1.735 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.733 | 1 | 3 |
1.733 | 1 | 4 | ||
1.733 | 1 | 5 | ||
1.733 | 1 | 6 | ||
1.731 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.747 | 1 | 8 |
1.747 | 1 | 9 | ||
1.740 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.755 | 1 | 3 |
1.755 | 1 | 4 | ||
1.755 | 1 | 5 | ||
1.755 | 1 | 6 | ||
1.744 | 1 | 7 | ||
1.755 | 2 | 8 | ||
1.755 | 2 | 9 | ||
1.755 | 2 | 10 | ||
1.755 | 2 | 11 | ||
1.744 | 2 | 12 |