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 ROMP2/3-21G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.701 |
0.264 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.844 |
0.233 |
| Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.390 |
0.224 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.349 |
0.107 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.824 |
0.106 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.166 |
0.085 |
| CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.464 |
0.076 |
| NO |
Nitric oxide |
rNO |
1.154 |
1.228 |
0.074 |
| CuH |
Copper monohydride |
rHCu |
1.463 |
1.390 |
-0.073 |
| HCS+ |
Thioformyl cation |
rCS |
1.478 |
1.549 |
0.071 |
| CF2 |
Difluoromethylene |
rCF |
1.297 |
1.361 |
0.063 |
| N3 |
azide radical |
rNN |
1.181 |
1.240 |
0.058 |
12 molecules.
