Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G*
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.61 | 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 |
---|---|
1.666 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlO+ | aluminum monoxide cation | 1.612 |
Highest value | H3AlO3 | Aluminum hydroxide | 1.703 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlO- | Aluminum monoxide anion | 1.642 | 1 | 2 |
AlO | Aluminum monoxide | 1.632 | 1 | 2 |
AlO+ | aluminum monoxide cation | 1.612 | 1 | 2 |
H3AlO3 | Aluminum hydroxide | 1.703 | 1 | 2 |
1.703 | 1 | 3 | ||
1.703 | 1 | 4 |