| |
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 | |
CCSD(T)=FULL/cc-pVDZ
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 1.59 | 1.60 | 1.61 | 1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.635 | 0.023 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | PF3CH2 | phosphorane, trifluoromethylene- | 1.591 |
| Highest value | PF6- | Hexafluorophosphate ion | 1.652 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PF2 | Phosphorus difluoride | 1.639 | 1 | 2 |
| 1.639 | 1 | 3 | ||
| PF3CH2 | phosphorane, trifluoromethylene- | 1.616 | 1 | 3 |
| 1.591 | 1 | 4 | ||
| 1.591 | 1 | 5 | ||
| PF6- | Hexafluorophosphate ion | 1.652 | 1 | 2 |
| 1.652 | 1 | 3 | ||
| 1.652 | 1 | 4 | ||
| 1.652 | 1 | 5 | ||
| 1.652 | 1 | 6 | ||
| 1.652 | 1 | 7 |