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/STO-3G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.773 |
0.162 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.582 |
0.145 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.447 |
-0.143 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.105 |
-0.141 |
| HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.297 |
0.088 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.159 |
0.078 |
| PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.540 |
0.073 |
| ArH+ |
Argon hydride cation |
rHAr |
1.292 |
1.348 |
0.056 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.295 |
0.053 |
9 molecules.
