Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B3LYP/SDD
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.654 | 0.125 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlH2+ | aluminum dihydride cation | 1.551 |
Highest value | AlH3+ | aluminum trihydride cation | 2.211 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlH | aluminum monohydride | 1.677 | 1 | 2 |
AlH2- | aluminum dihydride anion | 1.720 | 1 | 2 |
1.720 | 1 | 3 | ||
AlH2 | aluminum dihydride | 1.607 | 1 | 2 |
1.607 | 1 | 3 | ||
AlH2+ | aluminum dihydride cation | 1.551 | 1 | 2 |
1.551 | 1 | 3 | ||
AlH3- | aluminum trihydride anion | 1.644 | 1 | 2 |
1.644 | 1 | 3 | ||
1.644 | 1 | 4 | ||
AlH3 | aluminum trihydride | 1.586 | 1 | 2 |
1.586 | 1 | 3 | ||
1.586 | 1 | 4 | ||
AlH3+ | aluminum trihydride cation | 2.211 | 1 | 2 |
1.555 | 1 | 3 | ||
1.555 | 1 | 4 | ||
AlH4- | Aluminum tetrahydride anion | 1.645 | 1 | 2 |
1.645 | 1 | 3 | ||
1.645 | 1 | 4 | ||
1.645 | 1 | 5 | ||
Al2H6 | dialane | 1.749 | 1 | 3 |
1.749 | 1 | 4 | ||
1.575 | 1 | 5 | ||
1.575 | 1 | 6 | ||
1.749 | 2 | 3 | ||
1.749 | 2 | 4 | ||
1.575 | 2 | 7 | ||
1.575 | 2 | 8 |