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 ROMP2/6-31G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.713 |
0.276 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.819 |
0.208 |
| Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.353 |
0.187 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.902 |
0.184 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.355 |
0.113 |
| CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.801 |
0.110 |
| CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.796 |
0.105 |
| CF2 |
Difluoromethylene |
rCF |
1.297 |
1.380 |
0.083 |
| HCS+ |
Thioformyl cation |
rCS |
1.478 |
1.552 |
0.074 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.154 |
0.073 |
| CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.456 |
0.068 |
| AsF |
Arsenic monofluoride |
rFAs |
1.736 |
1.803 |
0.067 |
| CuH |
Copper monohydride |
rHCu |
1.463 |
1.401 |
-0.062 |
| NO |
Nitric oxide |
rNO |
1.154 |
1.210 |
0.056 |
| N3 |
azide radical |
rNN |
1.181 |
1.235 |
0.054 |
15 molecules.
