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/6-311G**
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 |
---|---|
1.634 | 0.062 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.538 |
Highest value | SF2- | sulfur difluoride anion | 1.874 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.771 | 1 | 2 |
SF | Monosulfur monofluoride | 1.639 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.540 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.874 | 1 | 2 |
1.874 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.633 | 1 | 2 |
1.633 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.715 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.648 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.643 | 1 | 3 |
1.643 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.685 | 1 | 3 |
1.685 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.668 | 1 | 3 |
1.668 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.610 | 1 | 2 |
1.707 | 1 | 3 | ||
1.707 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.591 | 1 | 4 |
1.591 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.694 | 1 | 2 |
1.694 | 1 | 3 | ||
1.594 | 1 | 4 | ||
1.594 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.578 | 1 | 2 |
1.658 | 1 | 3 | ||
1.658 | 1 | 4 | ||
1.658 | 1 | 5 | ||
1.658 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.566 | 1 | 2 |
1.538 | 1 | 3 | ||
1.538 | 1 | 4 | ||
1.538 | 1 | 5 | ||
1.566 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.642 | 1 | 3 |
1.642 | 1 | 4 | ||
1.598 | 1 | 5 | ||
1.598 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.603 | 1 | 2 |
1.603 | 1 | 3 | ||
1.603 | 1 | 4 | ||
1.603 | 1 | 5 | ||
1.603 | 1 | 6 | ||
1.603 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.617 | 1 | 3 |
1.617 | 1 | 4 | ||
1.617 | 1 | 5 | ||
1.617 | 1 | 6 | ||
1.607 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.634 | 1 | 8 |
1.630 | 1 | 9 | ||
1.610 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.623 | 1 | 3 |
1.623 | 1 | 4 | ||
1.623 | 1 | 5 | ||
1.623 | 1 | 6 | ||
1.598 | 1 | 7 | ||
1.623 | 2 | 8 | ||
1.623 | 2 | 9 | ||
1.623 | 2 | 10 | ||
1.623 | 2 | 11 | ||
1.598 | 2 | 12 |