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 B2PLYP/STO-3G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| NaK |
Sodium Potassium |
rNaK |
3.589 |
2.834 |
-0.755 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.769 |
0.239 |
| SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.605 |
0.200 |
| GeH3CH3 |
methyl germane |
rHGe |
1.529 |
1.416 |
-0.113 |
| CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.860 |
0.095 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.483 |
0.094 |
| CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.460 |
0.072 |
| GeH3CH3 |
methyl germane |
rCGe |
1.945 |
1.894 |
-0.052 |
8 molecules.
