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 HF/cc-pV(T+d)Z
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CH3S |
thiomethoxy |
rCH |
1.090 |
2.357 |
1.267 |
| ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.753 |
-0.087 |
| SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
1.990 |
-0.086 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.135 |
-0.079 |
| C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.176 |
-0.070 |
| HPO |
HPO |
rPO |
1.512 |
1.445 |
-0.067 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.533 |
-0.065 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.516 |
-0.064 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.682 |
0.064 |
| ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.918 |
-0.057 |
| SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.387 |
-0.056 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.543 |
-0.054 |
12 molecules.
