Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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SVWN/6-31G**
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1.56 | 1.57 | 1.58 | 1.59 | 1.60 | 1.61 | 1.62 | 1.63 | 1.64 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.599 | 0.023 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF3CH2 | phosphorane, trifluoromethylene- | 1.562 |
Highest value | PF6- | Hexafluorophosphate ion | 1.623 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF2 | Phosphorus difluoride | 1.600 | 1 | 2 |
1.600 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.582 | 1 | 3 |
1.562 | 1 | 4 | ||
1.562 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.562 | 1 | 2 |
1.562 | 1 | 3 | ||
1.562 | 1 | 4 | ||
1.585 | 1 | 5 | ||
1.585 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.623 | 1 | 2 |
1.623 | 1 | 3 | ||
1.623 | 1 | 4 | ||
1.623 | 1 | 5 | ||
1.623 | 1 | 6 | ||
1.623 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.611 | 1 | 2 |
1.611 | 1 | 3 | ||
1.613 | 1 | 4 | ||
1.613 | 1 | 5 | ||
1.612 | 1 | 6 | ||
1.612 | 1 | 7 |