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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/6-311G*
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| 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.574 | 0.063 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | PF+ | phosphorus monofluoride cation | 1.499 |
| Highest value | PF6 | Hexafluorophosphate neutral | 1.763 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PF- | phosphorus monofluoride anion | 1.699 | 1 | 2 |
| PF | phosphorus monofluoride | 1.594 | 1 | 2 |
| PF+ | phosphorus monofluoride cation | 1.499 | 1 | 2 |
| PF2 | Phosphorus difluoride | 1.578 | 1 | 2 |
| 1.578 | 1 | 3 | ||
| PF3 | Phosphorus trifluoride | 1.560 | 1 | 2 |
| 1.560 | 1 | 3 | ||
| 1.560 | 1 | 4 | ||
| F3PO | Phosphoryl fluoride | 1.520 | 1 | 3 |
| 1.520 | 1 | 4 | ||
| 1.520 | 1 | 5 | ||
| PF3CH2 | phosphorane, trifluoromethylene- | 1.548 | 1 | 3 |
| 1.530 | 1 | 4 | ||
| 1.530 | 1 | 5 | ||
| PF5 | Phosphorus pentafluoride | 1.530 | 1 | 2 |
| 1.530 | 1 | 3 | ||
| 1.530 | 1 | 4 | ||
| 1.563 | 1 | 5 | ||
| 1.563 | 1 | 6 | ||
| PF6- | Hexafluorophosphate ion | 1.601 | 1 | 2 |
| 1.601 | 1 | 3 | ||
| 1.601 | 1 | 4 | ||
| 1.601 | 1 | 5 | ||
| 1.601 | 1 | 6 | ||
| 1.601 | 1 | 7 | ||
| PF6 | Hexafluorophosphate neutral | 1.533 | 1 | 2 |
| 1.533 | 1 | 3 | ||
| 1.549 | 1 | 4 | ||
| 1.549 | 1 | 5 | ||
| 1.763 | 1 | 6 | ||
| 1.763 | 1 | 7 |