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/TZVP
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.638 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF5 | Phosphorus pentafluoride | 1.592 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.726 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF2 | Phosphorus difluoride | 1.638 | 1 | 2 |
1.638 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.620 | 1 | 3 |
1.593 | 1 | 4 | ||
1.593 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.592 | 1 | 2 |
1.592 | 1 | 3 | ||
1.592 | 1 | 4 | ||
1.620 | 1 | 5 | ||
1.620 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.665 | 1 | 2 |
1.665 | 1 | 3 | ||
1.665 | 1 | 4 | ||
1.665 | 1 | 5 | ||
1.665 | 1 | 6 | ||
1.665 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.617 | 1 | 2 |
1.617 | 1 | 3 | ||
1.626 | 1 | 4 | ||
1.626 | 1 | 5 | ||
1.726 | 1 | 6 | ||
1.726 | 1 | 7 |