Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/6-311G*
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1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.603 | 0.074 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF5 | Phosphorus pentafluoride | 1.558 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.800 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF | phosphorus monofluoride | 1.622 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.606 | 1 | 2 |
1.606 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.581 | 1 | 3 |
1.559 | 1 | 4 | ||
1.559 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.558 | 1 | 2 |
1.558 | 1 | 3 | ||
1.558 | 1 | 4 | ||
1.588 | 1 | 5 | ||
1.588 | 1 | 6 | ||
PF6 | Hexafluorophosphate neutral | 1.560 | 1 | 2 |
1.560 | 1 | 3 | ||
1.575 | 1 | 4 | ||
1.575 | 1 | 5 | ||
1.800 | 1 | 6 | ||
1.800 | 1 | 7 |