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 M06-2X/STO-3G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| NaK |
Sodium Potassium |
rNaK |
3.589 |
2.809 |
-0.780 |
| SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.597 |
0.192 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.709 |
0.179 |
| GeH3CH3 |
methyl germane |
rHGe |
1.529 |
1.400 |
-0.129 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.018 |
-0.082 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.470 |
0.081 |
| CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.839 |
0.074 |
| GeH3CH3 |
methyl germane |
rCGe |
1.945 |
1.878 |
-0.067 |
| CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.449 |
0.061 |
9 molecules.
