Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/STO-3G
16 | |||||||||||||||||||||||||
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.690 | 0.050 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.597 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.846 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.736 | 1 | 2 |
PF | phosphorus monofluoride | 1.648 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.597 | 1 | 2 |
PF3 | Phosphorus trifluoride | 1.670 | 1 | 2 |
1.670 | 1 | 3 | ||
1.670 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.667 | 1 | 3 |
1.667 | 1 | 4 | ||
1.667 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.678 | 1 | 3 |
1.663 | 1 | 4 | ||
1.663 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.677 | 1 | 2 |
1.673 | 1 | 3 | ||
1.673 | 1 | 4 | ||
1.673 | 1 | 5 | ||
1.677 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.712 | 1 | 2 |
1.712 | 1 | 3 | ||
1.712 | 1 | 4 | ||
1.712 | 1 | 5 | ||
1.712 | 1 | 6 | ||
1.712 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.665 | 1 | 2 |
1.665 | 1 | 3 | ||
1.672 | 1 | 4 | ||
1.672 | 1 | 5 | ||
1.846 | 1 | 6 | ||
1.846 | 1 | 7 |