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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 PBE1PBE/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.333 -107.167
CH3CH2SH ethanethiol rCH 1.095 1.889 0.794
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
CH3CH2SH ethanethiol rCC 1.528 1.889 0.361
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.435 0.348
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.387 0.347
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
C3H3NO Oxazole rCH 1.075 1.408 0.333
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
C4H8O2 Ethyl acetate rCO 1.203 1.495 0.292
HClO4 perchloric acid rOCl 1.404 1.680 0.276
HClO4 perchloric acid rOCl 1.641 1.917 0.276
AlP Aluminum monophosphide rAlP 2.400 2.138 -0.262
AlP Aluminum monophosphide rAlP 2.400 2.138 -0.262
AlP Aluminum monophosphide rAlP 2.400 2.138 -0.262
ClF3 Chlorine trifluoride rFCl 1.597 1.854 0.257
ClF3 Chlorine trifluoride rFCl 1.597 1.854 0.257
HClO4 perchloric acid rOCl 1.414 1.671 0.257
Mg2 Magnesium diatomic rMgMg 3.891 3.640 -0.250
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.261 0.231
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.634 0.229
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.828 0.225
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.729 0.190
Cl2 Chlorine diatomic rClCl 1.988 2.176 0.188
SCl sulfur monochloride rSCl 1.975 2.162 0.187
SCl sulfur monochloride rSCl 1.975 2.162 0.187
SCl2 Sulfur dichloride rSCl 2.014 2.197 0.183
Ar2 Argon dimer rArAr 3.758 3.940 0.182
H2S2 Disulfane rSS 2.056 2.231 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
GaP Gallium monophosphide rPGa 2.110 2.281 0.171
GaP Gallium monophosphide rPGa 2.110 2.281 0.171
GaP Gallium monophosphide rPGa 2.110 2.281 0.171
GaP Gallium monophosphide rPGa 2.110 2.281 0.171
F2SO Thionyl Fluoride rFS 1.585 1.754 0.169
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.577 0.168
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
CaH Calcium monohydride rHCa 2.003 2.169 0.167
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.157
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.157
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.869 0.156
SF5Cl sulfur chloropentafluoride rFS 1.576 1.732 0.156
F2SO Thionyl Fluoride rOS 1.413 1.567 0.154
ClF3 Chlorine trifluoride rFCl 1.697 1.847 0.151
ClF3 Chlorine trifluoride rFCl 1.697 1.847 0.151
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.746 0.150
AlCl Aluminum monochloride rAlCl 2.130 2.275 0.145
SO Sulfur monoxide rSO 1.481 1.624 0.143
SO Sulfur monoxide rSO 1.481 1.624 0.143
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
BrO Bromine monoxide rOBr 1.718 1.853 0.136
SiH2Cl2 dichlorosilane rSiCl 2.033 2.164 0.131
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.156 0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
SF Monosulfur monofluoride rSF 1.599 1.728 0.128
SO Sulfur monoxide rOS 1.500 1.624 0.124
SO Sulfur monoxide rOS 1.500 1.624 0.124
SiF+ silicon monofluoride cation rFSi 1.527 1.648 0.122
AlP Aluminum monophosphide rAlP 2.260 2.138 -0.122
AlP Aluminum monophosphide rAlP 2.260 2.138 -0.122
AlP Aluminum monophosphide rAlP 2.260 2.138 -0.122
PBr3 Phosphorus tribromide rPBr 2.220 2.341 0.121
PS phosphorus sulfide rPS 1.900 2.016 0.116
SiF3 Silicon trifluoride radical rFSi 1.565 1.679 0.114
AsCl3 Arsenous trichloride rClAs 2.166 2.278 0.113
GeCl Germanium monochloride rClGe 2.164 2.275 0.112
PO Phosphorus monoxide rPO 1.476 1.587 0.111
As4 Arsenic tetramer rAsAs 2.435 2.545 0.110
SiF silicon monofluoride rSiF 1.604 1.714 0.109
AlP Aluminum monophosphide rAlP 2.400 2.298 -0.102
AlP Aluminum monophosphide rAlP 2.400 2.298 -0.102
AlP Aluminum monophosphide rAlP 2.400 2.298 -0.102
NS Mononitrogen monosulfide rNS 1.497 1.597 0.100
C12H8 biphenylene rCC 1.524 1.427 -0.097
C12H8 biphenylene rCC 1.524 1.427 -0.097
K2 Potassium dimer rKK 3.905 3.999 0.094
C3H3NO Oxazole rCN 1.395 1.305 -0.090
HOBr Hypobromous acid rBrO 1.834 1.923 0.089
Li2 Lithium diatomic rLiLi 2.673 2.761 0.088
SiP Silicon monophosphide rSiP 2.078 2.165 0.088
GaCl Gallium monochloride rClGa 2.202 2.289 0.087
C2 Carbon diatomic rCC 1.243 1.326 0.083
CHFClBr fluorochlorobromomethane rCCl 1.745 1.828 0.083
AlP Aluminum monophosphide rAlP 2.220 2.138 -0.082
AlP Aluminum monophosphide rAlP 2.220 2.138 -0.082
AlP Aluminum monophosphide rAlP 2.220 2.138 -0.082
Be2 Beryllium diatomic rBeBe 2.460 2.541 0.081
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.161 -0.079
C12H8 biphenylene rCC 1.432 1.511 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
C12H8 biphenylene rCC 1.432 1.511 0.079
AlP Aluminum monophosphide rAlP 2.220 2.298 0.078
AlP Aluminum monophosphide rAlP 2.220 2.298 0.078
AlP Aluminum monophosphide rAlP 2.220 2.298 0.078
P2 Phosphorus diatomic rPP 1.893 1.970 0.076
LiCl lithium chloride rLiCl 2.021 2.096 0.076
AlC Aluminum carbide rCAl 1.955 2.029 0.074
BeCl2 Beryllium chloride rBeCl 1.750 1.822 0.072
LiS Lithium monosulfide rLiS 2.150 2.221 0.072
ClCOClCO Oxalyl chloride rCCl 1.744 1.814 0.070
CH3CH2SH ethanethiol rCS 1.820 1.889 0.069
CH2BrF Methane, bromofluoro- rCBr 1.915 1.984 0.069
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.858 0.068
B2 Boron diatomic rBB 1.590 1.657 0.067
GeF+ Germanium monofluoride cation rFGe 1.665 1.729 0.064
HCCCl Chloroacetylene rCCl 1.637 1.700 0.063
Ne2+ Neon dimer cation rNeNe 1.765 1.828 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.766 0.060
CH3SH Methanethiol rCS 1.818 1.877 0.059
FO Oxygen monofluoride rFO 1.354 1.412 0.058
BF Boron monofluoride rBF 1.267 1.324 0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.477 0.056
AsF Arsenic monofluoride rFAs 1.736 1.792 0.056
FCO Carbonyl fluoride rCF 1.326 1.381 0.055
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
SiH Silylidyne rSiH 1.520 1.574 0.054
AsF Arsenic monofluoride rFAs 1.736 1.789 0.053
SiH+ silicon monohydride cation rHSi 1.504 1.557 0.053
AlF3 Aluminum trifluoride rAlF 1.630 1.681 0.051
151 molecules.