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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 B2PLYP/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.316 -107.184
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
Ar2 Argon dimer rArAr 3.758 4.340 0.582
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
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
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.523 0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.196
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
GaP Gallium monophosphide rPGa 2.110 2.252 0.142
GaP Gallium monophosphide rPGa 2.110 2.252 0.142
GaP Gallium monophosphide rPGa 2.110 2.252 0.142
GaP Gallium monophosphide rPGa 2.110 2.252 0.142
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
C3H3NO Oxazole rCN 1.395 1.293 -0.102
C12H8 biphenylene rCC 1.524 1.423 -0.101
ClF3 Chlorine trifluoride rFCl 1.697 1.793 0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.793 0.096
Be2 Beryllium diatomic rBeBe 2.460 2.549 0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
C12H8 biphenylene rCC 1.432 1.509 0.077
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.786 0.073
C2 Carbon diatomic rCC 1.243 1.315 0.073
B2 Boron diatomic rBB 1.590 1.521 -0.069
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.096 0.066
SiC silicon monocarbide rCSi 1.722 1.659 -0.063
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
Cl2 Chlorine diatomic rClCl 1.988 2.044 0.056
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
SCl sulfur monochloride rSCl 1.975 2.025 0.050
79 molecules.