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 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
2.945 |
1.227 |
| ClS2 |
Sulfur chloride |
rSS |
1.906 |
2.193 |
0.287 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.683 |
0.246 |
| OClO |
Chlorine dioxide |
rClO |
1.470 |
1.693 |
0.224 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.826 |
0.216 |
| CCl |
carbon monochloride |
rCCl |
1.649 |
1.856 |
0.207 |
| SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.242 |
0.181 |
| ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.240 |
0.169 |
| ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.748 |
0.152 |
| CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.826 |
0.135 |
| S2 |
Sulfur diatomic |
rSS |
1.889 |
2.021 |
0.132 |
| CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.812 |
0.121 |
| CuH |
Copper monohydride |
rHCu |
1.463 |
1.355 |
-0.108 |
| MgCl |
magnesium monochloride |
rMgCl |
2.199 |
2.302 |
0.103 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.719 |
0.102 |
| Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.264 |
0.098 |
| PS |
phosphorus sulfide |
rPS |
1.900 |
1.996 |
0.096 |
| HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.420 |
0.089 |
| SO |
Sulfur monoxide |
rSO |
1.481 |
1.569 |
0.088 |
| NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.574 |
0.077 |
| N2O |
Nitrous oxide |
rNO |
1.184 |
1.260 |
0.076 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.515 |
-0.075 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.858 |
0.072 |
| AlS |
Aluminum sulfide |
rAlS |
2.029 |
2.101 |
0.072 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.461 |
0.072 |
| PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.536 |
0.069 |
| BeCl |
beryllium chloride |
rBeCl |
1.797 |
1.863 |
0.065 |
| 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 |
| PO |
Phosphorus monoxide |
rPO |
1.476 |
1.529 |
0.053 |
33 molecules.
