| |
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 | |
B1B95/6-31+G**
| 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 | 1.95 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.614 | 0.058 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SF5+ | pentafluoro sulfur cation | 1.525 |
| Highest value | SF2- | sulfur difluoride anion | 1.851 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SF- | sulfur monofluoride anion | 1.739 | 1 | 2 |
| SF | Monosulfur monofluoride | 1.625 | 1 | 2 |
| SF+ | sulfur monofluoride cation | 1.532 | 1 | 2 |
| SF2- | sulfur difluoride anion | 1.851 | 1 | 2 |
| 1.851 | 1 | 3 | ||
| SF2 | sulfur difluoride | 1.617 | 1 | 2 |
| 1.617 | 1 | 3 | ||
| FSN | Thiazyl fluoride | 1.687 | 1 | 3 |
| SFCl | Sulfur chloride fluoride | 1.632 | 1 | 2 |
| F2SO | Thionyl Fluoride | 1.622 | 1 | 3 |
| 1.622 | 1 | 4 | ||
| FSSF | Difluorodisulfane | 1.661 | 1 | 3 |
| 1.661 | 2 | 4 | ||
| S2F2 | Thio-thionyl fluoride | 1.644 | 1 | 3 |
| 1.644 | 1 | 4 | ||
| SF3 | Sulfur trifluoride | 1.596 | 1 | 2 |
| 1.683 | 1 | 3 | ||
| 1.683 | 1 | 4 | ||
| SO2F2 | Sulfuryl fluoride | 1.575 | 1 | 4 |
| 1.575 | 1 | 5 | ||
| SF4 | Sulfur tetrafluoride | 1.673 | 1 | 2 |
| 1.673 | 1 | 3 | ||
| 1.584 | 1 | 4 | ||
| 1.584 | 1 | 5 | ||
| HSO3F | Fluorosulfonic acid | 1.598 | 3 | 4 |
| SF5 | Sulfur pentafluoride | 1.569 | 1 | 2 |
| 1.631 | 1 | 3 | ||
| 1.631 | 1 | 4 | ||
| 1.631 | 1 | 5 | ||
| 1.631 | 1 | 6 | ||
| SF5+ | pentafluoro sulfur cation | 1.550 | 1 | 2 |
| 1.525 | 1 | 3 | ||
| 1.525 | 1 | 4 | ||
| 1.525 | 1 | 5 | ||
| 1.550 | 1 | 6 | ||
| SOF4 | Sulfur tetrafluoride oxide | 1.621 | 1 | 3 |
| 1.621 | 1 | 4 | ||
| 1.577 | 1 | 5 | ||
| 1.577 | 1 | 6 | ||
| SF6 | Sulfur Hexafluoride | 1.590 | 1 | 2 |
| 1.590 | 1 | 3 | ||
| 1.590 | 1 | 4 | ||
| 1.590 | 1 | 5 | ||
| 1.590 | 1 | 6 | ||
| 1.590 | 1 | 7 | ||
| SF5Cl | sulfur chloropentafluoride | 1.597 | 1 | 3 |
| 1.597 | 1 | 4 | ||
| 1.597 | 1 | 5 | ||
| 1.597 | 1 | 6 | ||
| 1.592 | 1 | 7 | ||
| SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.608 | 1 | 8 |
| 1.605 | 1 | 9 | ||
| 1.592 | 1 | 10 | ||
| S2F10 | disulphur decafluoride | 1.600 | 1 | 3 |
| 1.600 | 1 | 4 | ||
| 1.600 | 1 | 5 | ||
| 1.600 | 1 | 6 | ||
| 1.584 | 1 | 7 | ||
| 1.600 | 2 | 8 | ||
| 1.600 | 2 | 9 | ||
| 1.600 | 2 | 10 | ||
| 1.600 | 2 | 11 | ||
| 1.584 | 2 | 12 |