Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/Def2TZVPP
9 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.612 | 0.046 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.551 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.701 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.659 | 1 | 2 |
PF | phosphorus monofluoride | 1.608 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.551 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.609 | 1 | 2 |
1.609 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.680 | 1 | 2 |
1.680 | 1 | 3 | ||
1.680 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.557 | 1 | 3 |
1.557 | 1 | 4 | ||
1.557 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.573 | 1 | 3 |
1.554 | 1 | 4 | ||
1.554 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.566 | 1 | 2 |
1.566 | 1 | 3 | ||
1.566 | 1 | 4 | ||
1.602 | 1 | 5 | ||
1.602 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.639 | 1 | 2 |
1.639 | 1 | 3 | ||
1.639 | 1 | 4 | ||
1.639 | 1 | 5 | ||
1.639 | 1 | 6 | ||
1.639 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.605 | 1 | 2 |
1.605 | 1 | 3 | ||
1.604 | 1 | 4 | ||
1.604 | 1 | 5 | ||
1.701 | 1 | 6 | ||
1.701 | 1 | 7 |