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/cc-pVTZ
6 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.52 | 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 |
---|---|
1.588 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.521 |
Highest value | PF- | phosphorus monofluoride anion | 1.705 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.705 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.521 | 1 | 2 |
PF3 | Phosphorus trifluoride | 1.582 | 1 | 2 |
1.582 | 1 | 3 | ||
1.582 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.542 | 1 | 3 |
1.542 | 1 | 4 | ||
1.542 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.571 | 1 | 3 |
1.550 | 1 | 4 | ||
1.550 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.552 | 1 | 2 |
1.552 | 1 | 3 | ||
1.552 | 1 | 4 | ||
1.583 | 1 | 5 | ||
1.583 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.622 | 1 | 2 |
1.622 | 1 | 3 | ||
1.622 | 1 | 4 | ||
1.622 | 1 | 5 | ||
1.622 | 1 | 6 | ||
1.622 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.608 | 1 | 2 |
1.608 | 1 | 3 | ||
1.607 | 1 | 4 | ||
1.607 | 1 | 5 | ||
1.608 | 1 | 6 | ||
1.608 | 1 | 7 |