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/3-21G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
2.910 |
-0.190 |
| SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.537 |
0.132 |
| NaK |
Sodium Potassium |
rNaK |
3.589 |
3.461 |
-0.128 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.258 |
0.128 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.642 |
0.112 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.467 |
0.078 |
| CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.842 |
0.077 |
| GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.259 |
0.073 |
8 molecules.
