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 B1B95/CEP-31G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C2H6O2 |
1,2-Ethanediol |
rOH |
0.950 |
2.106 |
1.156 |
| C2H6O2 |
1,2-Ethanediol |
rCO |
1.420 |
2.376 |
0.956 |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.369 |
0.939 |
| C2H6O2 |
1,2-Ethanediol |
rCH |
1.093 |
1.952 |
0.859 |
| ONNO |
NO dimer |
rNN |
2.236 |
1.907 |
-0.329 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.387 |
0.308 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.954 |
0.281 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.532 |
-0.169 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.738 |
-0.152 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
3.033 |
0.144 |
| LiF |
lithium fluoride |
rLiF |
1.564 |
1.672 |
0.108 |
| LiO |
lithium oxide |
rLiO |
1.688 |
1.791 |
0.103 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.687 |
0.089 |
| NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.448 |
0.087 |
| LiCl |
lithium chloride |
rLiCl |
2.021 |
2.105 |
0.084 |
| FO2 |
Dioxygen monofluoride |
rFO |
1.649 |
1.568 |
-0.081 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.664 |
0.074 |
| C2H |
Ethynyl radical |
rCC |
1.217 |
1.285 |
0.068 |
| N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.798 |
-0.066 |
| C4N2 |
2-Butynedinitrile |
rCC |
1.190 |
1.256 |
0.066 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.194 |
0.064 |
| ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.461 |
0.061 |
| Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.049 |
0.060 |
| C3O2 |
Carbon suboxide |
rCC |
1.251 |
1.311 |
0.060 |
| LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.640 |
0.058 |
| HPO |
HPO |
rPH |
1.433 |
1.490 |
0.057 |
| S2Cl2 |
Disulfur dichloride |
rSS |
1.931 |
1.988 |
0.057 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.077 |
0.057 |
| OClO |
Chlorine dioxide |
rClO |
1.470 |
1.526 |
0.057 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.150 |
-0.056 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.150 |
-0.056 |
| C3 |
carbon trimer |
rCC |
1.277 |
1.333 |
0.056 |
| NaH |
sodium hydride |
rNaH |
1.887 |
1.942 |
0.055 |
| PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.097 |
0.054 |
| HCO |
Formyl radical |
rCH |
1.080 |
1.134 |
0.054 |
| C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
1.528 |
0.052 |
| H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.626 |
0.052 |
| ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.123 |
0.052 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.297 |
0.051 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
| LiH |
Lithium Hydride |
rLiH |
1.595 |
1.646 |
0.051 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.293 |
0.050 |
| PF3 |
Phosphorus trifluoride |
rPF |
1.561 |
1.611 |
0.050 |
43 molecules.
