| |
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 | |
wB97X-D/6-31G
| 14 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 12 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 8 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||||
| 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.727 | 0.026 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SF+ | sulfur monofluoride cation | 1.656 |
| Highest value | FSN | Thiazyl fluoride | 1.805 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SF | Monosulfur monofluoride | 1.726 | 1 | 2 |
| SF+ | sulfur monofluoride cation | 1.656 | 1 | 2 |
| SF2 | sulfur difluoride | 1.727 | 1 | 2 |
| 1.727 | 1 | 3 | ||
| FSN | Thiazyl fluoride | 1.805 | 1 | 3 |
| SFCl | Sulfur chloride fluoride | 1.736 | 1 | 2 |
| SF4 | Sulfur tetrafluoride | 1.769 | 1 | 2 |
| 1.769 | 1 | 3 | ||
| 1.719 | 1 | 4 | ||
| 1.719 | 1 | 5 | ||
| SF5+ | pentafluoro sulfur cation | 1.704 | 1 | 2 |
| 1.690 | 1 | 3 | ||
| 1.690 | 1 | 4 | ||
| 1.690 | 1 | 5 | ||
| 1.704 | 1 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.746 | 1 | 3 |
| 1.746 | 1 | 4 | ||
| 1.730 | 1 | 5 | ||
| 1.730 | 1 | 6 | ||
| SF6 | Sulfur Hexafluoride | 1.720 | 1 | 2 |
| 1.720 | 1 | 3 | ||
| 1.720 | 1 | 4 | ||
| 1.720 | 1 | 5 | ||
| 1.720 | 1 | 6 | ||
| 1.720 | 1 | 7 | ||
| S2F10 | disulphur decafluoride | 1.741 | 1 | 3 |
| 1.741 | 1 | 4 | ||
| 1.741 | 1 | 5 | ||
| 1.741 | 1 | 6 | ||
| 1.706 | 1 | 7 | ||
| 1.741 | 2 | 8 | ||
| 1.741 | 2 | 9 | ||
| 1.741 | 2 | 10 | ||
| 1.741 | 2 | 11 | ||
| 1.706 | 2 | 12 |