Bad Calculated Bond Lengths
List of molecules with calculated bond lengths that differ by more than
0.050 Å
from experimental bond lengths.
Calculated at ROHF/6-31G**
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.583 |
0.146 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.141 |
-0.105 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.704 |
0.086 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.506 |
-0.084 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.778 |
0.061 |
| NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.317 |
-0.053 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.664 |
0.053 |
| ClS2 |
Sulfur chloride |
rSS |
1.906 |
1.957 |
0.051 |
8 molecules.
