| |
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 | |
M06-2X/cc-pCVTZ
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||||
| 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.596 | 0.046 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | SF+ | sulfur monofluoride cation | 1.503 |
| Highest value | SF3 | Sulfur trifluoride | 1.650 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| SF | Monosulfur monofluoride | 1.593 | 1 | 2 |
| SF+ | sulfur monofluoride cation | 1.503 | 1 | 2 |
| SF2 | sulfur difluoride | 1.588 | 1 | 2 |
| 1.588 | 1 | 3 | ||
| FSN | Thiazyl fluoride | 1.637 | 1 | 3 |
| SF3 | Sulfur trifluoride | 1.565 | 1 | 2 |
| 1.650 | 1 | 3 | ||
| 1.650 | 1 | 4 | ||
| SF4 | Sulfur tetrafluoride | 1.642 | 1 | 2 |
| 1.642 | 1 | 3 | ||
| 1.549 | 1 | 4 | ||
| 1.549 | 1 | 5 |