Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/cc-pVTZ
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.55 | 1.56 | 1.57 | 1.58 | 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 |
---|---|
1.604 | 0.033 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.554 |
Highest value | PF- | phosphorus monofluoride anion | 1.663 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.663 | 1 | 2 |
PF | phosphorus monofluoride | 1.612 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.554 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.614 | 1 | 2 |
1.614 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.601 | 1 | 2 |
1.601 | 1 | 3 | ||
1.601 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.559 | 1 | 3 |
1.559 | 1 | 4 | ||
1.559 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.569 | 1 | 2 |
1.569 | 1 | 3 | ||
1.569 | 1 | 4 | ||
1.604 | 1 | 5 | ||
1.604 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.641 | 1 | 2 |
1.641 | 1 | 3 | ||
1.641 | 1 | 4 | ||
1.641 | 1 | 5 | ||
1.641 | 1 | 6 | ||
1.641 | 1 | 7 |