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 |
HSEh1PBE/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.63 | 1.64 | 1.64 | 1.65 | 1.65 | 1.66 | 1.66 | 1.67 | 1.67 | 1.68 | 1.68 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.648 | 0.017 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlF3 | Aluminum trifluoride | 1.638 |
Highest value | AlF | Aluminum monofluoride | 1.676 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlF | Aluminum monofluoride | 1.676 | 1 | 2 |
AlF3 | Aluminum trifluoride | 1.638 | 1 | 2 |
1.638 | 1 | 3 | ||
1.638 | 1 | 4 |