Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-31G*
5 | |||||||||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | 3.00 | 3.10 | 3.20 | 3.30 | 3.40 | 3.50 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.777 | 0.376 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Al2- | aluminum diatomic anion | 2.480 |
Highest value | Al2+ | aluminum diatomic cation | 3.307 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Al2- | aluminum diatomic anion | 2.480 | 1 | 2 |
Al2 | Aluminum diatomic | 2.544 | 1 | 2 |
Al2+ | aluminum diatomic cation | 3.307 | 1 | 2 |