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(T)/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | 1.68 | 1.69 | 1.70 | 1.71 | 1.72 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.679 | 0.032 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlO+ | aluminum monoxide cation | 1.623 |
Highest value | H3AlO3 | Aluminum hydroxide | 1.703 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlO- | Aluminum monoxide anion | 1.661 | 1 | 2 |
AlO+ | aluminum monoxide cation | 1.623 | 1 | 2 |
H3AlO3 | Aluminum hydroxide | 1.703 | 1 | 2 |
1.703 | 1 | 3 | ||
1.703 | 1 | 4 |