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/6-31G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
2.534 |
-0.566 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.761 |
0.231 |
| SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.592 |
0.187 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.292 |
0.161 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.702 |
0.112 |
| GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.296 |
0.110 |
| CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.853 |
0.088 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.471 |
0.082 |
8 molecules.
