Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/6-311G*
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 |
---|---|
1.603 | 0.062 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.526 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.793 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.718 | 1 | 2 |
PF | phosphorus monofluoride | 1.615 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.526 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.604 | 1 | 2 |
1.604 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.589 | 1 | 2 |
1.589 | 1 | 3 | ||
1.589 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.549 | 1 | 3 |
1.549 | 1 | 4 | ||
1.549 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.582 | 1 | 3 |
1.559 | 1 | 4 | ||
1.559 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.560 | 1 | 2 |
1.560 | 1 | 3 | ||
1.560 | 1 | 4 | ||
1.589 | 1 | 5 | ||
1.589 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.630 | 1 | 2 |
1.630 | 1 | 3 | ||
1.630 | 1 | 4 | ||
1.630 | 1 | 5 | ||
1.630 | 1 | 6 | ||
1.630 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.562 | 1 | 2 |
1.562 | 1 | 3 | ||
1.577 | 1 | 4 | ||
1.577 | 1 | 5 | ||
1.793 | 1 | 6 | ||
1.793 | 1 | 7 |