Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/CEP-31G
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.749 | 0.049 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.685 |
Highest value | PF- | phosphorus monofluoride anion | 1.890 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.890 | 1 | 2 |
PF | phosphorus monofluoride | 1.778 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.685 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.760 | 1 | 2 |
1.760 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.743 | 1 | 2 |
1.743 | 1 | 3 | ||
1.743 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.715 | 1 | 3 |
1.715 | 1 | 4 | ||
1.715 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.774 | 1 | 3 |
1.729 | 1 | 4 | ||
1.729 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.714 | 1 | 2 |
1.714 | 1 | 3 | ||
1.714 | 1 | 4 | ||
1.729 | 1 | 5 | ||
1.729 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.763 | 1 | 2 |
1.763 | 1 | 3 | ||
1.763 | 1 | 4 | ||
1.763 | 1 | 5 | ||
1.763 | 1 | 6 | ||
1.763 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.707 | 1 | 2 |
1.707 | 1 | 3 | ||
1.701 | 1 | 4 | ||
1.701 | 1 | 5 | ||
1.871 | 1 | 6 | ||
1.871 | 1 | 7 |