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 ROMP2/STO-3G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.790 |
0.179 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.586 |
0.149 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.843 |
0.126 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.358 |
0.115 |
| GeH |
germylidene |
rHGe |
1.588 |
1.474 |
-0.114 |
| HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.317 |
0.108 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.483 |
-0.107 |
| N3 |
azide radical |
rNN |
1.181 |
1.286 |
0.105 |
| NO |
Nitric oxide |
rNO |
1.154 |
1.248 |
0.095 |
| CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.783 |
0.092 |
| CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.771 |
0.080 |
| HOCO+ |
Hydrocarboxyl cation |
rCO |
1.140 |
1.219 |
0.079 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.159 |
0.079 |
| CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.460 |
0.072 |
| ArH+ |
Argon hydride cation |
rHAr |
1.292 |
1.356 |
0.064 |
| HCS+ |
Thioformyl cation |
rCS |
1.478 |
1.540 |
0.062 |
| CF2 |
Difluoromethylene |
rCF |
1.297 |
1.356 |
0.058 |
| HOCO+ |
Hydrocarboxyl cation |
rHO |
0.977 |
1.032 |
0.055 |
18 molecules.
