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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
CCSD(T)=FULL/cc-pVTZ
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| 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 |
|---|---|
| 1.591 | 0.066 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SF5+ | pentafluoro sulfur cation | 1.502 |
| Highest value | SF2- | sulfur difluoride anion | 1.831 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SF | Monosulfur monofluoride | 1.609 | 1 | 2 |
| SF+ | sulfur monofluoride cation | 1.518 | 1 | 2 |
| SF2- | sulfur difluoride anion | 1.831 | 1 | 2 |
| 1.831 | 1 | 3 | ||
| SF2 | sulfur difluoride | 1.601 | 1 | 2 |
| 1.601 | 1 | 3 | ||
| FSN | Thiazyl fluoride | 1.662 | 1 | 3 |
| SFCl | Sulfur chloride fluoride | 1.615 | 1 | 2 |
| F2SO | Thionyl Fluoride | 1.595 | 1 | 3 |
| 1.595 | 1 | 4 | ||
| SF3 | Sulfur trifluoride | 1.575 | 1 | 2 |
| 1.663 | 1 | 3 | ||
| 1.663 | 1 | 4 | ||
| SO2F2 | Sulfuryl fluoride | 1.547 | 1 | 4 |
| 1.547 | 1 | 5 | ||
| SF4 | Sulfur tetrafluoride | 1.650 | 1 | 2 |
| 1.650 | 1 | 3 | ||
| 1.557 | 1 | 4 | ||
| 1.557 | 1 | 5 | ||
| SF5 | Sulfur pentafluoride | 1.549 | 1 | 2 |
| 1.605 | 1 | 3 | ||
| 1.605 | 1 | 4 | ||
| 1.605 | 1 | 5 | ||
| 1.605 | 1 | 6 | ||
| SF5+ | pentafluoro sulfur cation | 1.537 | 1 | 2 |
| 1.502 | 1 | 3 | ||
| 1.502 | 1 | 4 | ||
| 1.502 | 1 | 5 | ||
| 1.537 | 1 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.603 | 1 | 3 |
| 1.603 | 1 | 4 | ||
| 1.551 | 1 | 5 | ||
| 1.551 | 1 | 6 | ||
| SF6 | Sulfur Hexafluoride | 1.568 | 1 | 2 |
| 1.568 | 1 | 3 | ||
| 1.568 | 1 | 4 | ||
| 1.568 | 1 | 5 | ||
| 1.568 | 1 | 6 | ||
| 1.568 | 1 | 7 | ||
| SF5Cl | sulfur chloropentafluoride | 1.578 | 1 | 3 |
| 1.578 | 1 | 4 | ||
| 1.578 | 1 | 5 | ||
| 1.578 | 1 | 6 | ||
| 1.572 | 1 | 7 |