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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 M06-2X/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
H2ONH3 Water Ammonia Dimer rNH 2.983 1.785 -1.198
C4H4N2O2 Uracil rNH 0.836 1.015 0.179
C4H4N2O2 Uracil rCH 0.931 1.077 0.146
C4H4N2O2 Uracil rNH 0.877 1.019 0.142
C4H4N2O2 Uracil rCH 0.957 1.082 0.125
CH2BrCl Methane, bromochloro- rCBr 1.928 1.086 -0.842
CH2BrCl Methane, bromochloro- rHC 1.115 1.787 0.672
CH2BrCl Methane, bromochloro- rCCl 1.755 1.086 -0.669
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.473 1.941
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.515 1.400
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.174 0.682
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.485 0.437
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.454 1.337
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C4H8S Thiophene, tetrahydro- rCC 1.532 3.292 1.760
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C4H8S Thiophene, tetrahydro- rCS 1.835 2.172 0.337
C4H8O2 Ethyl acetate rCO 1.203 1.519 0.316
CaO Calcium monoxide rOCa 1.822 2.043 0.220
NaOH sodium hydroxide rNaO 1.950 1.846 -0.104
ZnS Zinc sulfide rSZn 2.046 1.944 -0.102
CuO Copper Monoxide rCuO 1.724 1.573 -0.152
CH3SO2NH2 methanesulfonamide rCN 1.207 1.633 0.426
H2SO4 Sulfuric acid rOH 0.970 2.974 2.004
NaF sodium fluoride rNaF 1.926 1.815 -0.111
CuCl Copper monochloride rCuCl 2.051 1.934 -0.117
ClF3 Chlorine trifluoride rFCl 1.597 1.732 0.135
He2+ helium dimer cation rHeHe 1.081 1.204 0.124
NO3 Nitrogen trioxide rNO 1.238 1.481 0.244
NaK Sodium Potassium rNaK 3.589 3.429 -0.160
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
SiP Silicon monophosphide rSiP 2.078 1.962 -0.115
Ne2 Neon dimer rNeNe 3.100 2.338 -0.762
Cu2 Copper dimer rCuCu 2.220 1.895 -0.324
Na2Cl2 Disodium dichloride rNaCl 2.584 3.185 0.601
Ar2 Argon dimer rArAr 3.758 3.606 -0.152
Si2 Silicon diatomic rSiSi 2.246 2.134 -0.112
CuF Copper monofluoride rCuF 1.745 1.610 -0.135
CuH Copper monohydride rCuH 1.463 1.359 -0.104
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.258 0.218
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
CaH Calcium monohydride rCaH 2.003 2.171 0.168
FO2 Dioxygen monofluoride rFO 1.649 1.494 -0.155
FO2 Dioxygen monofluoride rOO 1.200 1.347 0.147
CaCl calcium monochloride rClCa 2.437 2.597 0.160
CaS Calcium sulfide rSCa 2.318 2.528 0.210
AlP Aluminum monophosphide rAlP 2.400 2.200 -0.200
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
Na2 Sodium diatomic rNaNa 3.079 2.303 -0.775
K2 Potassium dimer rKK 3.905 3.178 -0.727
Mg2 Magnesium diatomic rMgMg 3.891 3.440 -0.450
Al2 Aluminum diatomic rAlAl 2.701 2.460 -0.241
ONNO NO dimer rNN 2.236 1.756 -0.480
CaC Calcium monocarbide rCCa 2.302 2.447 0.146
58 molecules.