Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/6-311G**
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
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6 | ||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.574 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.499 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.763 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.699 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.499 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.578 | 1 | 2 |
1.578 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.560 | 1 | 2 |
1.560 | 1 | 3 | ||
1.560 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.520 | 1 | 3 |
1.520 | 1 | 4 | ||
1.520 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.548 | 1 | 3 |
1.530 | 1 | 4 | ||
1.530 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.530 | 1 | 2 |
1.530 | 1 | 3 | ||
1.530 | 1 | 4 | ||
1.563 | 1 | 5 | ||
1.563 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.601 | 1 | 2 |
1.601 | 1 | 3 | ||
1.601 | 1 | 4 | ||
1.601 | 1 | 5 | ||
1.601 | 1 | 6 | ||
1.601 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.533 | 1 | 2 |
1.533 | 1 | 3 | ||
1.549 | 1 | 4 | ||
1.549 | 1 | 5 | ||
1.763 | 1 | 6 | ||
1.763 | 1 | 7 |