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 CCSD(T)/6-311G**
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.136 |
-0.069 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.136 |
-0.069 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.052 |
0.064 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.689 |
0.060 |
| HClO4 |
perchloric acid |
rOCl |
1.641 |
1.700 |
0.059 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.941 |
0.052 |
7 molecules.
