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/6-31G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
2.901 |
1.184 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.694 |
0.257 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.800 |
0.190 |
| CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.793 |
0.102 |
| PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.559 |
0.093 |
| CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.783 |
0.092 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.676 |
0.086 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.516 |
-0.074 |
| CuO |
Copper Monoxide |
rCuO |
1.724 |
1.795 |
0.071 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.314 |
0.068 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.309 |
0.066 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.445 |
0.056 |
| Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.216 |
0.050 |
13 molecules.
