Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/6-31G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.70 | 1.71 | 1.71 | 1.72 | 1.72 | 1.73 | 1.73 | 1.74 | 1.74 | 1.75 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.719 | 0.014 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H3AlO3 | Aluminum hydroxide | 1.708 |
Highest value | AlO+ | aluminum monoxide cation | 1.742 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlO- | Aluminum monoxide anion | 1.729 | 1 | 2 |
AlO+ | aluminum monoxide cation | 1.742 | 1 | 2 |
H3AlO3 | Aluminum hydroxide | 1.708 | 1 | 2 |
1.708 | 1 | 3 | ||
1.708 | 1 | 4 |