Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B97D3/cc-pVTZ
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.670 | 0.037 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlF+ | Aluminum monofluoride cation | 1.646 |
Highest value | AlF- | Aluminum monofluoride anion | 1.768 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlF- | Aluminum monofluoride anion | 1.768 | 1 | 2 |
AlF | Aluminum monofluoride | 1.696 | 1 | 2 |
AlF+ | Aluminum monofluoride cation | 1.646 | 1 | 2 |
AlF3 | Aluminum trifluoride | 1.653 | 1 | 2 |
1.653 | 1 | 3 | ||
1.653 | 1 | 4 | ||
AlFCl2 | Aluminum dichloride fluoride | 1.656 | 1 | 2 |
AlF2Cl | Aluminum chloride difluoride | 1.654 | 1 | 3 |
1.654 | 1 | 4 |