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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=FULL/aug-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 |
|---|---|
| 1.598 | 0.070 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SF+ | sulfur monofluoride cation | 1.510 |
| Highest value | SF2- | sulfur difluoride anion | 1.829 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SF | Monosulfur monofluoride | 1.602 | 1 | 2 |
| SF+ | sulfur monofluoride cation | 1.510 | 1 | 2 |
| SF2- | sulfur difluoride anion | 1.829 | 1 | 2 |
| 1.829 | 1 | 3 | ||
| SF2 | sulfur difluoride | 1.593 | 1 | 2 |
| 1.593 | 1 | 3 | ||
| FSN | Thiazyl fluoride | 1.649 | 1 | 3 |
| SFCl | Sulfur chloride fluoride | 1.608 | 1 | 2 |
| F2SO | Thionyl Fluoride | 1.584 | 1 | 3 |
| 1.584 | 1 | 4 | ||
| S2F2 | Thio-thionyl fluoride | 1.601 | 1 | 3 |
| 1.601 | 1 | 4 | ||
| SF3 | Sulfur trifluoride | 1.565 | 1 | 2 |
| 1.656 | 1 | 3 | ||
| 1.656 | 1 | 4 | ||
| SO2F2 | Sulfuryl fluoride | 1.535 | 1 | 4 |
| 1.535 | 1 | 5 | ||
| SF4 | Sulfur tetrafluoride | 1.646 | 1 | 2 |
| 1.646 | 1 | 3 | ||
| 1.548 | 1 | 4 | ||
| 1.548 | 1 | 5 | ||
| SF6 | Sulfur Hexafluoride | 1.561 | 1 | 2 |
| 1.561 | 1 | 3 | ||
| 1.561 | 1 | 4 | ||
| 1.561 | 1 | 5 | ||
| 1.561 | 1 | 6 | ||
| 1.561 | 1 | 7 | ||
| SF5Cl | sulfur chloropentafluoride | 1.571 | 1 | 3 |
| 1.571 | 1 | 4 | ||
| 1.571 | 1 | 5 | ||
| 1.571 | 1 | 6 | ||
| 1.566 | 1 | 7 |