Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/aug-cc-pVDZ
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.655 | 0.145 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlH2+ | aluminum dihydride cation | 1.546 |
Highest value | AlH3+ | aluminum trihydride cation | 2.329 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlH | aluminum monohydride | 1.659 | 1 | 2 |
AlH2- | aluminum dihydride anion | 1.692 | 1 | 2 |
1.692 | 1 | 3 | ||
AlH2 | aluminum dihydride | 1.597 | 1 | 2 |
1.597 | 1 | 3 | ||
AlH2+ | aluminum dihydride cation | 1.546 | 1 | 2 |
1.546 | 1 | 3 | ||
AlH3- | aluminum trihydride anion | 1.638 | 1 | 2 |
1.638 | 1 | 3 | ||
1.638 | 1 | 4 | ||
AlH3 | aluminum trihydride | 1.585 | 1 | 2 |
1.585 | 1 | 3 | ||
1.585 | 1 | 4 | ||
AlH3+ | aluminum trihydride cation | 2.329 | 1 | 2 |
1.547 | 1 | 3 | ||
1.547 | 1 | 4 | ||
AlH4- | Aluminum tetrahydride anion | 1.653 | 1 | 2 |
1.653 | 1 | 3 | ||
1.653 | 1 | 4 | ||
1.653 | 1 | 5 | ||
Al2H6 | dialane | 1.751 | 1 | 3 |
1.751 | 2 | 3 | ||
1.751 | 2 | 4 | ||
1.751 | 1 | 4 | ||
1.576 | 1 | 5 | ||
1.576 | 1 | 6 | ||
1.576 | 2 | 7 | ||
1.576 | 2 | 8 |