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/6-31G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
2.636 |
-0.464 |
| NaK |
Sodium Potassium |
rNaK |
3.589 |
3.391 |
-0.198 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.703 |
0.173 |
| SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.575 |
0.170 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.277 |
0.147 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.691 |
0.101 |
| GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.269 |
0.083 |
| CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.827 |
0.062 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.451 |
0.062 |
9 molecules.
