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/3-21G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.630 |
0.193 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.857 |
0.140 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.726 |
0.116 |
| CuH |
Copper monohydride |
rHCu |
1.463 |
1.355 |
-0.108 |
| HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.420 |
0.089 |
| ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.673 |
0.077 |
| N2O |
Nitrous oxide |
rNO |
1.184 |
1.260 |
0.076 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.515 |
-0.075 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.692 |
0.074 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.460 |
0.071 |
| CCl |
carbon monochloride |
rCCl |
1.649 |
1.717 |
0.067 |
| CuO |
Copper Monoxide |
rCuO |
1.724 |
1.661 |
-0.064 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.304 |
0.062 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.141 |
0.061 |
| CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.448 |
0.060 |
| FO |
Oxygen monofluoride |
rFO |
1.354 |
1.413 |
0.059 |
16 molecules.
