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 HF/cc-pCVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.395 |
-0.117 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.857 |
0.071 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.671 |
0.060 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.649 |
0.059 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.298 |
0.056 |
| HNO |
Nitrosyl hydride |
rNH |
1.090 |
1.039 |
-0.051 |
6 molecules.
