Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/LANL2DZ
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | 3.80 | 4.00 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.795 | 0.480 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.609 |
Highest value | PF6 | Hexafluorophosphate neutral | 3.615 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.840 | 1 | 2 |
PF | phosphorus monofluoride | 1.705 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.609 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.683 | 1 | 2 |
1.683 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.662 | 1 | 2 |
1.662 | 1 | 3 | ||
1.662 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.627 | 1 | 3 |
1.627 | 1 | 4 | ||
1.627 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.669 | 1 | 3 |
1.640 | 1 | 4 | ||
1.640 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.633 | 1 | 2 |
1.633 | 1 | 3 | ||
1.633 | 1 | 4 | ||
1.660 | 1 | 5 | ||
1.660 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.688 | 1 | 2 |
1.688 | 1 | 3 | ||
1.688 | 1 | 4 | ||
1.688 | 1 | 5 | ||
1.688 | 1 | 6 | ||
1.688 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.640 | 1 | 2 |
1.640 | 1 | 3 | ||
1.731 | 1 | 4 | ||
1.731 | 1 | 5 | ||
3.615 | 1 | 6 | ||
3.615 | 1 | 7 |