| |
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 | |
B3PW91/cc-pVTZ
| 40 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 35 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 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 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.605 | 0.058 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SF5+ | pentafluoro sulfur cation | 1.514 |
| Highest value | SF2- | sulfur difluoride anion | 1.840 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SF- | sulfur monofluoride anion | 1.734 | 1 | 2 |
| SF | Monosulfur monofluoride | 1.609 | 1 | 2 |
| SF+ | sulfur monofluoride cation | 1.518 | 1 | 2 |
| SF2- | sulfur difluoride anion | 1.840 | 1 | 2 |
| 1.840 | 1 | 3 | ||
| SF2 | sulfur difluoride | 1.605 | 1 | 2 |
| 1.605 | 1 | 3 | ||
| FSN | Thiazyl fluoride | 1.669 | 1 | 3 |
| SFCl | Sulfur chloride fluoride | 1.618 | 1 | 2 |
| F2SO | Thionyl Fluoride | 1.608 | 1 | 3 |
| 1.608 | 1 | 4 | ||
| FSSF | Difluorodisulfane | 1.648 | 1 | 3 |
| 1.648 | 2 | 4 | ||
| S2F2 | Thio-thionyl fluoride | 1.626 | 1 | 3 |
| 1.626 | 1 | 4 | ||
| SF3 | Sulfur trifluoride | 1.583 | 1 | 2 |
| 1.676 | 1 | 3 | ||
| 1.676 | 1 | 4 | ||
| SO2F2 | Sulfuryl fluoride | 1.560 | 1 | 4 |
| 1.560 | 1 | 5 | ||
| SF4 | Sulfur tetrafluoride | 1.667 | 1 | 2 |
| 1.667 | 1 | 3 | ||
| 1.569 | 1 | 4 | ||
| 1.569 | 1 | 5 | ||
| HSO3F | Fluorosulfonic acid | 1.578 | 3 | 4 |
| SF5 | Sulfur pentafluoride | 1.557 | 1 | 2 |
| 1.624 | 1 | 3 | ||
| 1.624 | 1 | 4 | ||
| 1.624 | 1 | 5 | ||
| 1.624 | 1 | 6 | ||
| SF5+ | pentafluoro sulfur cation | 1.545 | 1 | 2 |
| 1.514 | 1 | 3 | ||
| 1.514 | 1 | 4 | ||
| 1.514 | 1 | 5 | ||
| 1.545 | 1 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.615 | 1 | 3 |
| 1.615 | 1 | 4 | ||
| 1.566 | 1 | 5 | ||
| 1.566 | 1 | 6 | ||
| SF6 | Sulfur Hexafluoride | 1.581 | 1 | 2 |
| 1.581 | 1 | 3 | ||
| 1.581 | 1 | 4 | ||
| 1.581 | 1 | 5 | ||
| 1.581 | 1 | 6 | ||
| 1.581 | 1 | 7 | ||
| SF5Cl | sulfur chloropentafluoride | 1.591 | 1 | 3 |
| 1.591 | 1 | 4 | ||
| 1.591 | 1 | 5 | ||
| 1.591 | 1 | 6 | ||
| 1.584 | 1 | 7 | ||
| SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.604 | 1 | 8 |
| 1.600 | 1 | 9 | ||
| 1.583 | 1 | 10 | ||
| S2F10 | disulphur decafluoride | 1.597 | 1 | 3 |
| 1.597 | 1 | 4 | ||
| 1.597 | 1 | 5 | ||
| 1.597 | 1 | 6 | ||
| 1.578 | 1 | 7 | ||
| 1.597 | 2 | 8 | ||
| 1.597 | 2 | 9 | ||
| 1.597 | 2 | 10 | ||
| 1.597 | 2 | 11 | ||
| 1.578 | 2 | 12 |