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/aug-cc-pVDZ
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.58 | 1.59 | 1.60 | 1.61 | 1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.625 | 0.026 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF5 | Phosphorus pentafluoride | 1.584 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.651 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF2 | Phosphorus difluoride | 1.636 | 1 | 2 |
1.636 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.617 | 1 | 3 |
1.591 | 1 | 4 | ||
1.591 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.584 | 1 | 2 |
1.584 | 1 | 3 | ||
1.584 | 1 | 4 | ||
1.612 | 1 | 5 | ||
1.612 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.648 | 1 | 2 |
1.648 | 1 | 3 | ||
1.648 | 1 | 4 | ||
1.648 | 1 | 5 | ||
1.648 | 1 | 6 | ||
1.648 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.651 | 1 | 2 |
1.651 | 1 | 3 | ||
1.605 | 1 | 4 | ||
1.605 | 1 | 5 | ||
1.651 | 1 | 6 | ||
1.651 | 1 | 7 |