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/6-31G*
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.662 | 0.087 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlH2+ | aluminum dihydride cation | 1.573 |
Highest value | AlH3+ | aluminum trihydride cation | 1.986 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlH | aluminum monohydride | 1.691 | 1 | 2 |
AlH2- | aluminum dihydride anion | 1.723 | 1 | 2 |
1.723 | 1 | 3 | ||
AlH2 | aluminum dihydride | 1.623 | 1 | 2 |
1.623 | 1 | 3 | ||
AlH2+ | aluminum dihydride cation | 1.573 | 1 | 2 |
1.573 | 1 | 3 | ||
AlH3- | aluminum trihydride anion | 1.655 | 1 | 2 |
1.655 | 1 | 3 | ||
1.655 | 1 | 4 | ||
AlH3 | aluminum trihydride | 1.604 | 1 | 2 |
1.604 | 1 | 3 | ||
1.604 | 1 | 4 | ||
AlH3+ | aluminum trihydride cation | 1.986 | 1 | 2 |
1.582 | 1 | 3 | ||
1.582 | 1 | 4 | ||
AlH4- | Aluminum tetrahydride anion | 1.661 | 1 | 2 |
1.661 | 1 | 3 | ||
1.661 | 1 | 4 | ||
1.661 | 1 | 5 | ||
Al2H6 | dialane | 1.761 | 1 | 3 |
1.761 | 2 | 3 | ||
1.761 | 2 | 4 | ||
1.761 | 1 | 4 | ||
1.594 | 1 | 5 | ||
1.594 | 1 | 6 | ||
1.594 | 2 | 7 | ||
1.594 | 2 | 8 |