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/3-21G*
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 |
---|---|
1.663 | 0.083 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlH2+ | aluminum dihydride cation | 1.577 |
Highest value | AlH3+ | aluminum trihydride cation | 1.951 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlH2- | aluminum dihydride anion | 1.719 | 1 | 2 |
1.719 | 1 | 3 | ||
AlH2+ | aluminum dihydride cation | 1.577 | 1 | 2 |
1.577 | 1 | 3 | ||
AlH3- | aluminum trihydride anion | 1.656 | 1 | 2 |
1.656 | 1 | 3 | ||
1.656 | 1 | 4 | ||
AlH3 | aluminum trihydride | 1.608 | 1 | 2 |
1.608 | 1 | 3 | ||
1.608 | 1 | 4 | ||
AlH3+ | aluminum trihydride cation | 1.951 | 1 | 2 |
1.589 | 1 | 3 | ||
1.589 | 1 | 4 | ||
AlH4- | Aluminum tetrahydride anion | 1.662 | 1 | 2 |
1.662 | 1 | 3 | ||
1.662 | 1 | 4 | ||
1.662 | 1 | 5 | ||
Al2H6 | dialane | 1.753 | 1 | 3 |
1.753 | 1 | 4 | ||
1.598 | 1 | 5 | ||
1.598 | 1 | 6 | ||
1.753 | 2 | 3 | ||
1.753 | 2 | 4 | ||
1.598 | 2 | 7 | ||
1.598 | 2 | 8 |