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/CEP-31G
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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.786 | 0.378 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.639 |
Highest value | PF6 | Hexafluorophosphate neutral | 3.218 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.849 | 1 | 2 |
PF | phosphorus monofluoride | 1.735 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.639 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.709 | 1 | 2 |
1.709 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.684 | 1 | 2 |
1.684 | 1 | 3 | ||
1.684 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.643 | 1 | 3 |
1.643 | 1 | 4 | ||
1.643 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.695 | 1 | 3 |
1.660 | 1 | 4 | ||
1.660 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.648 | 1 | 2 |
1.648 | 1 | 3 | ||
1.648 | 1 | 4 | ||
1.669 | 1 | 5 | ||
1.669 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.698 | 1 | 2 |
1.698 | 1 | 3 | ||
1.698 | 1 | 4 | ||
1.698 | 1 | 5 | ||
1.698 | 1 | 6 | ||
1.698 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.658 | 1 | 2 |
1.658 | 1 | 3 | ||
1.759 | 1 | 4 | ||
1.759 | 1 | 5 | ||
3.218 | 1 | 6 | ||
3.218 | 1 | 7 |