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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 PBE1PBE/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
H2ONH3 Water Ammonia Dimer rNH 2.983 1.911 -1.072
C3H8O2 Propylene glycol rCO 1.420 2.724 1.304
C3H8O2 Propylene glycol rCC 1.540 2.665 1.125
C3H8O2 Propylene glycol rOH 1.000 1.514 0.514
C3H8O2 Propylene glycol rCH 1.095 0.970 -0.125
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.466 1.934
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.502 1.387
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.176 0.684
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C4H8S Thiophene, tetrahydro- rCC 1.532 3.295 1.763
C4H8S Thiophene, tetrahydro- rCH 1.117 1.834 0.717
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
CaO Calcium monoxide rOCa 1.822 2.018 0.196
HNCS Isothiocyanic acid rCN 1.207 1.574 0.368
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.362
CH3SO2NH2 methanesulfonamide rCN 1.207 1.680 0.474
He2+ helium dimer cation rHeHe 1.081 1.209 0.128
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
Cu2 Copper dimer rCuCu 2.220 2.023 -0.196
Ar2 Argon dimer rArAr 3.758 3.929 0.171
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.276 0.236
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CaH Calcium monohydride rCaH 2.003 2.118 0.115
FO2 Dioxygen monofluoride rFO 1.649 1.541 -0.108
CaCl calcium monochloride rClCa 2.437 2.554 0.117
CaS Calcium sulfide rSCa 2.318 2.469 0.151
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
K2 Potassium dimer rKK 3.905 4.013 0.108
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.314
ONNO NO dimer rNN 2.236 1.778 -0.458
CaC Calcium monocarbide rCCa 2.302 2.408 0.106
35 molecules.