Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-311+G(3df,2p)
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.690 | 0.032 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlO | Aluminum monoxide | 1.635 |
Highest value | H3AlO3 | Aluminum hydroxide | 1.709 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlO | Aluminum monoxide | 1.635 | 1 | 2 |
H3AlO3 | Aluminum hydroxide | 1.709 | 1 | 2 |
1.709 | 1 | 3 | ||
1.709 | 1 | 4 |