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)=FULL/cc-pCVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.042 |
-0.418 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.338 |
0.095 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.668 |
0.071 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.143 |
-0.063 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.143 |
-0.063 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.673 |
0.062 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.690 |
0.062 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.845 |
0.059 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.047 |
0.059 |
| AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.709 |
0.055 |
| HOCl |
hypochlorous acid |
rClO |
1.691 |
1.745 |
0.054 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.029 |
0.054 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.054 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.753 |
0.052 |
14 molecules.
