Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/6-31G(2df,p)
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.588 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.506 |
Highest value | SF2- | sulfur difluoride anion | 1.800 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.705 | 1 | 2 |
SF | Monosulfur monofluoride | 1.593 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.800 | 1 | 2 |
1.800 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.589 | 1 | 2 |
1.589 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.638 | 1 | 3 |
F2SO | Thionyl Fluoride | 1.590 | 1 | 3 |
1.590 | 1 | 4 | ||
FSSF | Difluorodisulfane | 1.630 | 1 | 3 |
1.630 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.606 | 1 | 3 |
1.606 | 1 | 4 | ||
SF3 | Sulfur trifluoride | 1.579 | 1 | 2 |
1.654 | 1 | 3 | ||
1.654 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.544 | 1 | 4 |
1.544 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.641 | 1 | 2 |
1.641 | 1 | 3 | ||
1.562 | 1 | 4 | ||
1.562 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.558 | 3 | 4 |
SF5 | Sulfur pentafluoride | 1.548 | 1 | 2 |
1.606 | 1 | 3 | ||
1.606 | 1 | 4 | ||
1.606 | 1 | 5 | ||
1.606 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.529 | 1 | 2 |
1.506 | 1 | 3 | ||
1.506 | 1 | 4 | ||
1.506 | 1 | 5 | ||
1.529 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.593 | 1 | 3 |
1.593 | 1 | 4 | ||
1.554 | 1 | 5 | ||
1.554 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.563 | 1 | 2 |
1.563 | 1 | 3 | ||
1.563 | 1 | 4 | ||
1.563 | 1 | 5 | ||
1.563 | 1 | 6 | ||
1.563 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.570 | 1 | 3 |
1.570 | 1 | 4 | ||
1.570 | 1 | 5 | ||
1.570 | 1 | 6 | ||
1.565 | 1 | 7 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.586 | 1 | 8 |
1.583 | 1 | 9 | ||
1.566 | 1 | 10 | ||
S2F10 | disulphur decafluoride | 1.580 | 1 | 3 |
1.580 | 1 | 4 | ||
1.580 | 1 | 5 | ||
1.580 | 1 | 6 | ||
1.561 | 1 | 7 | ||
1.580 | 2 | 8 | ||
1.580 | 2 | 9 | ||
1.580 | 2 | 10 | ||
1.580 | 2 | 11 | ||
1.561 | 2 | 12 |