Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/cc-pVTZ
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.595 | 0.070 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SF5+ | pentafluoro sulfur cation | 1.506 |
Highest value | SF2- | sulfur difluoride anion | 1.838 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SF- | sulfur monofluoride anion | 1.742 | 1 | 2 |
SF | Monosulfur monofluoride | 1.613 | 1 | 2 |
SF+ | sulfur monofluoride cation | 1.523 | 1 | 2 |
SF2- | sulfur difluoride anion | 1.838 | 1 | 2 |
1.838 | 1 | 3 | ||
SF2 | sulfur difluoride | 1.604 | 1 | 2 |
1.604 | 1 | 3 | ||
FSN | Thiazyl fluoride | 1.669 | 1 | 3 |
SFCl | Sulfur chloride fluoride | 1.618 | 1 | 2 |
F2SO | Thionyl Fluoride | 1.599 | 1 | 3 |
1.599 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.551 | 1 | 4 |
1.551 | 1 | 5 | ||
SF4 | Sulfur tetrafluoride | 1.654 | 1 | 2 |
1.654 | 1 | 3 | ||
1.560 | 1 | 4 | ||
1.560 | 1 | 5 | ||
SF5 | Sulfur pentafluoride | 1.552 | 1 | 2 |
1.608 | 1 | 3 | ||
1.608 | 1 | 4 | ||
1.608 | 1 | 5 | ||
1.608 | 1 | 6 | ||
SF5+ | pentafluoro sulfur cation | 1.540 | 1 | 2 |
1.506 | 1 | 3 | ||
1.506 | 1 | 4 | ||
1.506 | 1 | 5 | ||
1.540 | 1 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.606 | 1 | 3 |
1.606 | 1 | 4 | ||
1.555 | 1 | 5 | ||
1.555 | 1 | 6 | ||
SF6 | Sulfur Hexafluoride | 1.571 | 1 | 2 |
1.571 | 1 | 3 | ||
1.571 | 1 | 4 | ||
1.571 | 1 | 5 | ||
1.571 | 1 | 6 | ||
1.571 | 1 | 7 | ||
SF5Cl | sulfur chloropentafluoride | 1.581 | 1 | 3 |
1.581 | 1 | 4 | ||
1.581 | 1 | 5 | ||
1.581 | 1 | 6 | ||
1.574 | 1 | 7 |