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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 PBEPBEultrafine/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.313 -107.187
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.543 0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.415 0.328
C3H3NO Oxazole rCH 1.075 1.394 0.319
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.514 0.311
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.529 0.304
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
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 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
C5H8O Cyclopentanone rCH 1.095 1.220 0.125
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
GaP Gallium monophosphide rPGa 2.110 2.231 0.121
Ar2 Argon dimer rArAr 3.758 3.878 0.120
Ne2+ Neon dimer cation rNeNe 1.765 1.878 0.113
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.703 0.100
C12H8 biphenylene rCC 1.524 1.431 -0.093
C3H3NO Oxazole rCN 1.395 1.304 -0.091
CHCCH2CH3 1-Butyne rCC 1.457 1.542 0.085
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.618 0.079
C12H8 biphenylene rCC 1.432 1.509 0.077
SiC silicon monocarbide rCSi 1.722 1.658 -0.064
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.468 0.063
CH2BrF Methane, bromofluoro- rCBr 1.915 1.973 0.058
B2 Boron diatomic rBB 1.590 1.647 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.054
GeF+ Germanium monofluoride cation rFGe 1.665 1.718 0.052
B2 Boron diatomic rBB 1.590 1.538 -0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
73 molecules.