Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/cc-pVQZ
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.650 | 0.140 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlH3+ | aluminum trihydride cation | 1.544 |
Highest value | AlH3+ | aluminum trihydride cation | 2.158 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlH | aluminum monohydride | 1.647 | 1 | 2 |
AlH3- | aluminum trihydride anion | 1.628 | 1 | 2 |
1.628 | 1 | 3 | ||
1.628 | 1 | 4 | ||
AlH3 | aluminum trihydride | 1.576 | 1 | 2 |
1.576 | 1 | 3 | ||
1.576 | 1 | 4 | ||
AlH3+ | aluminum trihydride cation | 2.158 | 1 | 2 |
1.544 | 1 | 3 | ||
1.544 | 1 | 4 | ||
Al2H6 | dialane | 1.730 | 1 | 3 |
1.730 | 1 | 4 | ||
1.569 | 1 | 5 | ||
1.569 | 1 | 6 | ||
1.730 | 2 | 3 | ||
1.730 | 2 | 4 | ||
1.569 | 2 | 7 | ||
1.569 | 2 | 8 |