Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/6-31+G**
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 |
---|---|
1.609 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.537 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.779 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.725 | 1 | 2 |
PF | phosphorus monofluoride | 1.626 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.537 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.614 | 1 | 2 |
1.614 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.599 | 1 | 2 |
1.599 | 1 | 3 | ||
1.599 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.557 | 1 | 3 |
1.557 | 1 | 4 | ||
1.557 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.590 | 1 | 3 |
1.568 | 1 | 4 | ||
1.568 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.565 | 1 | 2 |
1.565 | 1 | 3 | ||
1.565 | 1 | 4 | ||
1.597 | 1 | 5 | ||
1.597 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.638 | 1 | 2 |
1.638 | 1 | 3 | ||
1.638 | 1 | 4 | ||
1.638 | 1 | 5 | ||
1.638 | 1 | 6 | ||
1.638 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.570 | 1 | 2 |
1.570 | 1 | 3 | ||
1.587 | 1 | 4 | ||
1.587 | 1 | 5 | ||
1.779 | 1 | 6 | ||
1.779 | 1 | 7 |