| |
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 | |
HF/3-21G
| 60 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 50 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 40 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 30 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 20 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.655 | 0.156 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SF5+ | pentafluoro sulfur cation | 1.587 |
| Highest value | SF2- | sulfur difluoride anion | 2.849 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SF- | sulfur monofluoride anion | 1.761 | 1 | 2 |
| SF | Monosulfur monofluoride | 1.664 | 1 | 2 |
| SF+ | sulfur monofluoride cation | 1.599 | 1 | 2 |
| SF2- | sulfur difluoride anion | 1.755 | 1 | 2 |
| 2.849 | 1 | 3 | ||
| SF2 | sulfur difluoride | 1.652 | 1 | 2 |
| 1.652 | 1 | 3 | ||
| FSN | Thiazyl fluoride | 1.671 | 1 | 3 |
| SFCl | Sulfur chloride fluoride | 1.659 | 1 | 2 |
| F2SO | Thionyl Fluoride | 1.633 | 1 | 3 |
| 1.633 | 1 | 4 | ||
| FSSF | Difluorodisulfane | 1.673 | 1 | 3 |
| 1.673 | 2 | 4 | ||
| S2F2 | Thio-thionyl fluoride | 1.638 | 1 | 3 |
| 1.638 | 1 | 4 | ||
| SF3 | Sulfur trifluoride | 1.635 | 1 | 2 |
| 1.722 | 1 | 3 | ||
| 1.722 | 1 | 4 | ||
| SO2F2 | Sulfuryl fluoride | 1.603 | 1 | 4 |
| 1.603 | 1 | 5 | ||
| SF4 | Sulfur tetrafluoride | 1.677 | 1 | 2 |
| 1.677 | 1 | 3 | ||
| 1.616 | 1 | 4 | ||
| 1.616 | 1 | 5 | ||
| HSO3F | Fluorosulfonic acid | 1.610 | 3 | 4 |
| SF5 | Sulfur pentafluoride | 1.596 | 1 | 2 |
| 1.664 | 1 | 3 | ||
| 1.664 | 1 | 4 | ||
| 1.664 | 1 | 5 | ||
| 1.664 | 1 | 6 | ||
| SF5+ | pentafluoro sulfur cation | 1.605 | 1 | 2 |
| 1.587 | 1 | 3 | ||
| 1.587 | 1 | 4 | ||
| 1.587 | 1 | 5 | ||
| 1.605 | 1 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.637 | 1 | 3 |
| 1.637 | 1 | 4 | ||
| 1.608 | 1 | 5 | ||
| 1.608 | 1 | 6 | ||
| SF6 | Sulfur Hexafluoride | 1.612 | 1 | 2 |
| 1.612 | 1 | 3 | ||
| 1.612 | 1 | 4 | ||
| 1.612 | 1 | 5 | ||
| 1.612 | 1 | 6 | ||
| 1.612 | 1 | 7 | ||
| SF5Cl | sulfur chloropentafluoride | 1.626 | 1 | 3 |
| 1.626 | 1 | 4 | ||
| 1.626 | 1 | 5 | ||
| 1.626 | 1 | 6 | ||
| 1.609 | 1 | 7 | ||
| SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.636 | 1 | 8 |
| 1.632 | 1 | 9 | ||
| 1.617 | 1 | 10 | ||
| S2F10 | disulphur decafluoride | 1.633 | 1 | 3 |
| 1.633 | 1 | 4 | ||
| 1.633 | 1 | 5 | ||
| 1.633 | 1 | 6 | ||
| 1.603 | 1 | 7 | ||
| 1.633 | 2 | 8 | ||
| 1.633 | 2 | 9 | ||
| 1.633 | 2 | 10 | ||
| 1.633 | 2 | 11 | ||
| 1.603 | 2 | 12 |