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 PBEPBE/6-311+G(3df,2p)
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C5H8 |
1,4-Pentadiene |
rCH |
1.110 |
5.592 |
4.482 |
| C5H8 |
1,4-Pentadiene |
rCC |
1.511 |
4.754 |
3.243 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.543 |
2.401 |
| C5H8 |
1,4-Pentadiene |
rCC |
1.339 |
3.556 |
2.217 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.616 |
1.414 |
| N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.143 |
-0.721 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.936 |
0.719 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.492 |
-0.398 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.489 |
-0.212 |
| ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.925 |
0.085 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.679 |
0.081 |
| N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.862 |
0.080 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.136 |
-0.070 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.136 |
-0.070 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.148 |
-0.066 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.519 |
-0.061 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.191 |
0.061 |
| CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
| HCO |
Formyl radical |
rCH |
1.080 |
1.135 |
0.055 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.728 |
0.055 |
| CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.456 |
0.054 |
| CH3O |
Methoxy radical |
rCO |
1.405 |
1.352 |
-0.053 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
| MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.818 |
0.051 |
| BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.772 |
0.051 |
| S2Cl2 |
Disulfur dichloride |
rSCl |
2.057 |
2.108 |
0.051 |
| HPO |
HPO |
rPH |
1.433 |
1.483 |
0.050 |
27 molecules.
