Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/6-31G
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0 | ||||||||||||||||||||||||||||||||||||||||
1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.739 | 0.056 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.678 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.916 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.858 | 1 | 2 |
PF | phosphorus monofluoride | 1.749 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.678 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.741 | 1 | 2 |
1.741 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.729 | 1 | 2 |
1.729 | 1 | 3 | ||
1.729 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.701 | 1 | 3 |
1.701 | 1 | 4 | ||
1.701 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.739 | 1 | 3 |
1.710 | 1 | 4 | ||
1.710 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.700 | 1 | 2 |
1.700 | 1 | 3 | ||
1.700 | 1 | 4 | ||
1.717 | 1 | 5 | ||
1.717 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.748 | 1 | 2 |
1.748 | 1 | 3 | ||
1.748 | 1 | 4 | ||
1.748 | 1 | 5 | ||
1.748 | 1 | 6 | ||
1.748 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.702 | 1 | 2 |
1.702 | 1 | 3 | ||
1.711 | 1 | 4 | ||
1.711 | 1 | 5 | ||
1.916 | 1 | 6 | ||
1.916 | 1 | 7 |