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/6-311G**
8 | ||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.621 | 0.070 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.535 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.812 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.731 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.535 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.614 | 1 | 2 |
1.614 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.593 | 1 | 3 |
1.569 | 1 | 4 | ||
1.569 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.569 | 1 | 2 |
1.569 | 1 | 3 | ||
1.569 | 1 | 4 | ||
1.599 | 1 | 5 | ||
1.599 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.640 | 1 | 2 |
1.640 | 1 | 3 | ||
1.640 | 1 | 4 | ||
1.640 | 1 | 5 | ||
1.640 | 1 | 6 | ||
1.640 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.570 | 1 | 2 |
1.570 | 1 | 3 | ||
1.585 | 1 | 4 | ||
1.585 | 1 | 5 | ||
1.812 | 1 | 6 | ||
1.812 | 1 | 7 |