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/6-31+G**
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.589 |
0.153 |
| CuO |
Copper Monoxide |
rCuO |
1.724 |
1.865 |
0.141 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.716 |
0.099 |
| CuH |
Copper monohydride |
rHCu |
1.463 |
1.560 |
0.098 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.508 |
-0.082 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.663 |
0.053 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.839 |
0.053 |
| ClS2 |
Sulfur chloride |
rSS |
1.906 |
1.958 |
0.052 |
| NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.318 |
-0.052 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.769 |
0.051 |
10 molecules.
