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 B3PW91/aug-cc-pVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.446 |
2.304 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.541 |
1.339 |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.362 |
0.932 |
| N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.140 |
-0.724 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.830 |
0.613 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.023 |
-0.437 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.603 |
-0.288 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.704 |
0.106 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.752 |
0.079 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.171 |
-0.075 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.134 |
-0.072 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.134 |
-0.072 |
| PF3 |
Phosphorus trifluoride |
rPF |
1.561 |
1.625 |
0.064 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.516 |
-0.064 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.194 |
0.064 |
| H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.637 |
0.063 |
| ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.461 |
0.061 |
| SiF |
silicon monofluoride |
rSiF |
1.604 |
1.666 |
0.061 |
| CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
| OClO |
Chlorine dioxide |
rClO |
1.470 |
1.529 |
0.059 |
| F3PO |
Phosphoryl fluoride |
rPF |
1.524 |
1.582 |
0.058 |
| SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.652 |
0.058 |
| PF |
phosphorus monofluoride |
rPF |
1.593 |
1.650 |
0.058 |
| C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.488 |
0.057 |
| BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.745 |
0.056 |
| ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.126 |
0.055 |
| C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.524 |
-0.052 |
| PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.586 |
0.052 |
| HCO |
Formyl radical |
rCH |
1.080 |
1.132 |
0.052 |
| CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.833 |
0.052 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.163 |
-0.051 |
| Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.040 |
0.051 |
| SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.112 |
0.051 |
| S2Cl2 |
Disulfur dichloride |
rSCl |
2.057 |
2.108 |
0.051 |
34 molecules.
