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 CCSD(T)/6-31G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C3H8O2 |
1,3-Propanediol |
rOH |
0.980 |
3.561 |
2.581 |
| CH3CH2OH |
Ethanol |
rOH |
0.971 |
3.340 |
2.369 |
| CH3NHCH3 |
Dimethylamine |
rCH |
1.084 |
3.367 |
2.283 |
| HBO |
Boron hydride oxide |
rBO |
1.200 |
2.391 |
1.191 |
| H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.021 |
-0.962 |
| HO2 |
Hydroperoxy radical |
rOH |
0.971 |
1.854 |
0.883 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.761 |
0.870 |
| C3H8O2 |
1,3-Propanediol |
rCO |
1.410 |
2.153 |
0.743 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
2.595 |
-0.505 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.023 |
-0.437 |
| C3H8O2 |
1,3-Propanediol |
rCH |
1.140 |
1.523 |
0.383 |
| HO2 |
Hydroperoxy radical |
rOO |
1.331 |
0.985 |
-0.345 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.964 |
0.263 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.492 |
-0.209 |
| PF3 |
Phosphorus trifluoride |
rPF |
1.561 |
1.390 |
-0.171 |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.154 |
0.152 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.094 |
-0.152 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.569 |
0.132 |
| ONNO |
NO dimer |
rNN |
2.236 |
2.356 |
0.120 |
| HCO |
Formyl radical |
rCH |
1.080 |
1.193 |
0.113 |
| KH |
Potassium hydride |
rHK |
2.243 |
2.347 |
0.105 |
| CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.076 |
0.100 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.696 |
-0.090 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.326 |
0.084 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.163 |
0.083 |
| CuO |
Copper Monoxide |
rCuO |
1.724 |
1.644 |
-0.080 |
| CaF |
Calcuium monofluoride |
rFCa |
1.967 |
2.043 |
0.076 |
| KCl |
Potassium Chloride |
rKCl |
2.667 |
2.743 |
0.076 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.671 |
0.073 |
| HCO |
Formyl radical |
rCO |
1.198 |
1.128 |
-0.070 |
| LiO |
lithium oxide |
rLiO |
1.688 |
1.619 |
-0.069 |
| ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.773 |
0.068 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.180 |
-0.066 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.782 |
0.064 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.953 |
0.064 |
| S2Cl2 |
Disulfur dichloride |
rSS |
1.931 |
1.995 |
0.064 |
| CuF |
Copper monofluoride |
rCuF |
1.745 |
1.683 |
-0.062 |
| OClO |
Chlorine dioxide |
rClO |
1.470 |
1.531 |
0.061 |
| HClO4 |
perchloric acid |
rOCl |
1.404 |
1.465 |
0.061 |
| Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.227 |
0.061 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.733 |
0.060 |
| FO2 |
Dioxygen monofluoride |
rFO |
1.649 |
1.589 |
-0.060 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.189 |
0.059 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.531 |
-0.059 |
| LiH |
Lithium Hydride |
rLiH |
1.595 |
1.654 |
0.059 |
| SO |
Sulfur monoxide |
rSO |
1.481 |
1.540 |
0.059 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.148 |
-0.058 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.148 |
-0.058 |
| HClO4 |
perchloric acid |
rOCl |
1.641 |
1.698 |
0.057 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.523 |
-0.057 |
| SeO |
Selenium monoxide |
rSeO |
1.639 |
1.694 |
0.055 |
| BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.743 |
0.054 |
| S2 |
Sulfur diatomic |
rSS |
1.889 |
1.943 |
0.054 |
| ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.453 |
0.053 |
| Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.334 |
0.053 |
| ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.124 |
0.053 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.583 |
0.053 |
| BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.189 |
0.053 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.649 |
0.052 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.027 |
0.052 |
| NaH |
sodium hydride |
rNaH |
1.887 |
1.938 |
0.052 |
| SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.126 |
0.050 |
63 molecules.
