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/6-311G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CuO |
Copper Monoxide |
rCuO |
1.724 |
1.845 |
0.121 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.705 |
0.087 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.504 |
-0.086 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.520 |
0.083 |
| NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.306 |
-0.064 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.780 |
0.062 |
| CuH |
Copper monohydride |
rHCu |
1.463 |
1.524 |
0.061 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.668 |
0.057 |
| O2 |
Oxygen diatomic |
rOO |
1.208 |
1.151 |
-0.056 |
| ClS2 |
Sulfur chloride |
rSS |
1.906 |
1.962 |
0.056 |
10 molecules.
