return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.421 0.334
C3H3NO Oxazole rCH 1.075 1.402 0.327
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
Ar2 Argon dimer rArAr 3.758 4.059 0.301
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.784 0.187
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
C5H8O Cyclopentanone rCH 1.095 1.224 0.129
GaP Gallium monophosphide rPGa 2.110 2.230 0.120
GaP Gallium monophosphide rPGa 2.110 2.230 0.120
GaP Gallium monophosphide rPGa 2.110 2.230 0.120
GaP Gallium monophosphide rPGa 2.110 2.230 0.120
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
C12H8 biphenylene rCC 1.524 1.429 -0.095
C3H3NO Oxazole rCN 1.395 1.301 -0.094
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.691 0.088
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.784 0.087
C2 Carbon diatomic rCC 1.243 1.326 0.084
C12H8 biphenylene rCC 1.432 1.514 0.082
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
B2 Boron diatomic rBB 1.590 1.530 -0.060
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.769 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.052
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.457 0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
67 molecules.