Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/cc-pVDZ
10 | ||||||||||||||||||||||
8 | ||||||||||||||||||||||
6 | ||||||||||||||||||||||
4 | ||||||||||||||||||||||
2 | ||||||||||||||||||||||
0 | ||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.628 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.550 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.791 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.661 | 1 | 2 |
PF | phosphorus monofluoride | 1.615 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.550 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.631 | 1 | 2 |
1.631 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.680 | 1 | 2 |
1.680 | 1 | 3 | ||
1.680 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.558 | 1 | 3 |
1.558 | 1 | 4 | ||
1.558 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.587 | 1 | 2 |
1.587 | 1 | 3 | ||
1.587 | 1 | 4 | ||
1.616 | 1 | 5 | ||
1.616 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.636 | 1 | 2 |
1.636 | 1 | 3 | ||
1.636 | 1 | 4 | ||
1.636 | 1 | 5 | ||
1.636 | 1 | 6 | ||
1.636 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.590 | 1 | 2 |
1.590 | 1 | 3 | ||
1.606 | 1 | 4 | ||
1.606 | 1 | 5 | ||
1.791 | 1 | 6 | ||
1.791 | 1 | 7 |