Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/6-31G(2df,p)
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.63 | 1.63 | 1.64 | 1.64 | 1.65 | 1.65 | 1.66 | 1.66 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.638 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlF3 | Aluminum trifluoride | 1.631 |
Highest value | AlF | Aluminum monofluoride | 1.658 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlF | Aluminum monofluoride | 1.658 | 1 | 2 |
AlF3 | Aluminum trifluoride | 1.631 | 1 | 2 |
1.631 | 1 | 3 | ||
1.631 | 1 | 4 |