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 MP2FU/cc-pCVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.032 |
-0.428 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.333 |
0.090 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.850 |
0.064 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.145 |
-0.060 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.145 |
-0.060 |
| SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.489 |
0.057 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.652 |
0.055 |
| AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.709 |
0.054 |
| SO |
Sulfur monoxide |
rSO |
1.481 |
1.534 |
0.053 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.028 |
0.053 |
| P2 |
Phosphorus diatomic |
rPP |
1.893 |
1.944 |
0.050 |
11 molecules.
