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/3-21G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.679 |
0.149 |
| SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.551 |
0.146 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.276 |
0.146 |
| CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.870 |
0.105 |
| GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.282 |
0.096 |
| CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.481 |
0.092 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.648 |
0.057 |
| CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.444 |
0.056 |
8 molecules.
