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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 QCISD(T)=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
Ar2 Argon dimer rArAr 3.758 4.161 0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
GaP Gallium monophosphide rPGa 2.450 2.115 -0.335
GaP Gallium monophosphide rPGa 2.450 2.115 -0.335
GaP Gallium monophosphide rPGa 2.450 2.115 -0.335
GaP Gallium monophosphide rPGa 2.450 2.115 -0.335
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.417 0.330
C3H3NO Oxazole rCH 1.075 1.402 0.327
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
AlP Aluminum monophosphide rAlP 2.400 2.109 -0.291
AlP Aluminum monophosphide rAlP 2.400 2.109 -0.291
AlP Aluminum monophosphide rAlP 2.400 2.109 -0.291
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.170
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.170
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.109 -0.151
AlP Aluminum monophosphide rAlP 2.260 2.109 -0.151
AlP Aluminum monophosphide rAlP 2.260 2.109 -0.151
GaP Gallium monophosphide rPGa 2.250 2.115 -0.135
GaP Gallium monophosphide rPGa 2.250 2.115 -0.135
GaP Gallium monophosphide rPGa 2.250 2.115 -0.135
GaP Gallium monophosphide rPGa 2.250 2.115 -0.135
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
C5H8O Cyclopentanone rCH 1.095 1.220 0.125
GaP Gallium monophosphide rPGa 2.240 2.115 -0.125
GaP Gallium monophosphide rPGa 2.240 2.115 -0.125
GaP Gallium monophosphide rPGa 2.240 2.115 -0.125
GaP Gallium monophosphide rPGa 2.240 2.115 -0.125
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
C3H3NO Oxazole rCN 1.395 1.299 -0.096
C12H8 biphenylene rCC 1.524 1.428 -0.096
C2 Carbon diatomic rCC 1.243 1.326 0.083
C12H8 biphenylene rCC 1.432 1.513 0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.070
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.070
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.672 0.069
B2 Boron diatomic rBB 1.590 1.529 -0.061
LiH Lithium Hydride rLiH 1.595 1.653 0.058
TiH Titanium monohydride rHTi 1.785 1.840 0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.457 0.052
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.051
65 molecules.