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 |
QCISD(T)/6-31G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.97 | 0.97 | 0.98 | 0.98 | 0.99 | 0.99 | 1.00 | 1.00 | 1.01 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.979 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaOH | Calcium monohydroxide | 0.965 |
Highest value | OH | Hydroxyl radical | 0.998 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.998 | 1 | 2 |
H2O | Water | 0.977 | 1 | 2 |
0.977 | 1 | 3 | ||
CaOH | Calcium monohydroxide | 0.965 | 2 | 3 |