Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.58 | 1.58 | 1.59 | 1.59 | 1.60 | 1.60 | 1.61 | 1.61 | 1.62 | 1.62 | 1.63 | 1.63 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.601 | 0.021 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF3CH2 | phosphorane, trifluoromethylene- | 1.581 |
Highest value | PF2 | Phosphorus difluoride | 1.630 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF2 | Phosphorus difluoride | 1.630 | 1 | 2 |
1.630 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.609 | 1 | 3 |
1.581 | 1 | 4 | ||
1.581 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.582 | 1 | 2 |
1.582 | 1 | 3 | ||
1.582 | 1 | 4 | ||
1.619 | 1 | 5 | ||
1.619 | 1 | 6 |