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)/cc-pCVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.046 |
-0.414 |
| ONNO |
NO dimer |
rNN |
2.236 |
2.350 |
0.114 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.339 |
0.096 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.669 |
0.073 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.675 |
0.064 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.691 |
0.063 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.144 |
-0.062 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.144 |
-0.062 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.048 |
0.060 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.759 |
0.058 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.844 |
0.058 |
| HOCl |
hypochlorous acid |
rClO |
1.691 |
1.747 |
0.056 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.751 |
0.055 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.030 |
0.055 |
| AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.709 |
0.054 |
| SO |
Sulfur monoxide |
rSO |
1.481 |
1.532 |
0.051 |
| SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.483 |
0.051 |
17 molecules.
