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 mPW1PW91/aug-cc-pVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.417 |
2.275 |
| C6H8 |
1,3-Cyclohexadiene |
rCC |
1.521 |
3.397 |
1.876 |
| C6H8 |
1,3-Cyclohexadiene |
rCH |
1.090 |
2.452 |
1.362 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.518 |
1.316 |
| C6H8 |
1,3-Cyclohexadiene |
rCH |
1.100 |
2.246 |
1.146 |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.357 |
0.927 |
| C6H8 |
1,3-Cyclohexadiene |
rCC |
1.466 |
2.207 |
0.741 |
| N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.138 |
-0.726 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.800 |
0.583 |
| C6H8 |
1,3-Cyclohexadiene |
rCC |
1.536 |
1.091 |
-0.445 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.022 |
-0.438 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.478 |
0.378 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.590 |
-0.300 |
| C6H8 |
1,3-Cyclohexadiene |
rCC |
1.349 |
1.090 |
-0.259 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.689 |
0.091 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.166 |
-0.080 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.750 |
0.077 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.131 |
-0.074 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.131 |
-0.074 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.598 |
0.068 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.514 |
-0.066 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.194 |
0.064 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.192 |
0.062 |
| CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.488 |
-0.062 |
| PF3 |
Phosphorus trifluoride |
rPF |
1.561 |
1.620 |
0.059 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.648 |
0.058 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.156 |
-0.058 |
| SiF |
silicon monofluoride |
rSiF |
1.604 |
1.661 |
0.057 |
| H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.629 |
0.055 |
| ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.455 |
0.055 |
| C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.521 |
-0.055 |
| SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.649 |
0.054 |
| PF |
phosphorus monofluoride |
rPF |
1.593 |
1.646 |
0.053 |
| F3PO |
Phosphoryl fluoride |
rPF |
1.524 |
1.577 |
0.053 |
| C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.484 |
0.053 |
| OClO |
Chlorine dioxide |
rClO |
1.470 |
1.521 |
0.051 |
36 molecules.
