Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pVTZ
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.604 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.525 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.785 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.713 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.525 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.604 | 1 | 2 |
1.604 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.591 | 1 | 2 |
1.591 | 1 | 3 | ||
1.591 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.552 | 1 | 3 |
1.552 | 1 | 4 | ||
1.552 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.581 | 1 | 3 |
1.558 | 1 | 4 | ||
1.558 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.558 | 1 | 2 |
1.558 | 1 | 3 | ||
1.558 | 1 | 4 | ||
1.596 | 1 | 5 | ||
1.596 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.635 | 1 | 2 |
1.635 | 1 | 3 | ||
1.635 | 1 | 4 | ||
1.635 | 1 | 5 | ||
1.635 | 1 | 6 | ||
1.635 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.565 | 1 | 2 |
1.565 | 1 | 3 | ||
1.583 | 1 | 4 | ||
1.583 | 1 | 5 | ||
1.785 | 1 | 6 | ||
1.785 | 1 | 7 |