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/LANL2DZ
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.723 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.646 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.920 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.869 | 1 | 2 |
PF | phosphorus monofluoride | 1.735 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.646 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.723 | 1 | 2 |
1.723 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.709 | 1 | 2 |
1.709 | 1 | 3 | ||
1.709 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.680 | 1 | 3 |
1.680 | 1 | 4 | ||
1.680 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.725 | 1 | 3 |
1.689 | 1 | 4 | ||
1.689 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.682 | 1 | 2 |
1.682 | 1 | 3 | ||
1.682 | 1 | 4 | ||
1.702 | 1 | 5 | ||
1.702 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.735 | 1 | 2 |
1.735 | 1 | 3 | ||
1.735 | 1 | 4 | ||
1.735 | 1 | 5 | ||
1.735 | 1 | 6 | ||
1.735 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.678 | 1 | 2 |
1.678 | 1 | 3 | ||
1.693 | 1 | 4 | ||
1.693 | 1 | 5 | ||
1.920 | 1 | 6 | ||
1.920 | 1 | 7 |