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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 M06-2X/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 1.886 0.791
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
Ne2 Neon dimer rNeNe 3.100 2.636 -0.464
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.496 0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
CH3CH2SH ethanethiol rCC 1.528 1.886 0.358
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.436 0.349
Be2 Beryllium diatomic rBeBe 2.460 2.801 0.341
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.378 0.338
C3H3NO Oxazole rCH 1.075 1.412 0.337
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
GaP Gallium monophosphide rPGa 2.450 2.133 -0.317
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C4H8O2 Ethyl acetate rCO 1.203 1.497 0.294
HClO4 perchloric acid rOCl 1.404 1.678 0.274
HClO4 perchloric acid rOCl 1.414 1.670 0.256
AlP Aluminum monophosphide rAlP 2.400 2.151 -0.249
AlP Aluminum monophosphide rAlP 2.400 2.151 -0.249
AlP Aluminum monophosphide rAlP 2.400 2.151 -0.249
Ar2 Argon dimer rArAr 3.758 4.007 0.249
ClF3 Chlorine trifluoride rFCl 1.597 1.836 0.239
ClF3 Chlorine trifluoride rFCl 1.597 1.836 0.239
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.644 0.239
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.236 0.206
HClO4 perchloric acid rOCl 1.641 1.840 0.199
NaK Sodium Potassium rNaK 3.589 3.391 -0.198
SCl sulfur monochloride rSCl 1.975 2.163 0.187
SCl sulfur monochloride rSCl 1.975 2.162 0.187
GaP Gallium monophosphide rPGa 2.110 2.293 0.183
GaP Gallium monophosphide rPGa 2.110 2.293 0.183
GaP Gallium monophosphide rPGa 2.110 2.293 0.183
GaP Gallium monophosphide rPGa 2.110 2.293 0.183
Cl2 Chlorine diatomic rClCl 1.988 2.169 0.181
SCl2 Sulfur dichloride rSCl 2.014 2.192 0.178
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.779 0.176
H2S2 Disulfane rSS 2.056 2.230 0.174
SO2F2 Sulfuryl fluoride rFS 1.530 1.703 0.173
SO2F2 Sulfuryl fluoride rOS 1.405 1.575 0.170
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.576 0.167
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.704 0.165
CaH Calcium monohydride rHCa 2.003 2.163 0.161
GaP Gallium monophosphide rPGa 2.450 2.293 -0.157
GaP Gallium monophosphide rPGa 2.450 2.293 -0.157
GaP Gallium monophosphide rPGa 2.450 2.293 -0.157
GaP Gallium monophosphide rPGa 2.450 2.293 -0.157
SO2 Sulfur dioxide rSO 1.432 1.584 0.152
F2SO Thionyl Fluoride rOS 1.413 1.562 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
AlCl Aluminum monochloride rAlCl 2.130 2.277 0.147
F2SO Thionyl Fluoride rFS 1.585 1.727 0.141
ClF3 Chlorine trifluoride rFCl 1.697 1.836 0.139
ClF3 Chlorine trifluoride rFCl 1.697 1.836 0.139
SF5Cl sulfur chloropentafluoride rFS 1.576 1.713 0.137
CH3OCl methyl hypochlorite rOCl 1.674 1.809 0.135
C5H8O Cyclopentanone rCH 1.095 1.229 0.134
BrO Bromine monoxide rOBr 1.718 1.850 0.132
SO Sulfur monoxide rSO 1.481 1.612 0.131
SO Sulfur monoxide rSO 1.481 1.612 0.131
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.724 0.128
SiH2Cl2 dichlorosilane rSiCl 2.033 2.161 0.128
ClF3 Chlorine trifluoride rFCl 1.697 1.823 0.126
ClF3 Chlorine trifluoride rFCl 1.697 1.823 0.126
Na2 Sodium diatomic rNaNa 3.079 2.953 -0.126
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.149 0.123
GeCl Germanium monochloride rClGe 2.164 2.286 0.122
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
GaP Gallium monophosphide rPGa 2.250 2.133 -0.117
SF Monosulfur monofluoride rSF 1.599 1.716 0.117
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.830 0.117
SiF+ silicon monofluoride cation rFSi 1.527 1.641 0.114
PBr3 Phosphorus tribromide rPBr 2.220 2.334 0.114
SO Sulfur monoxide rOS 1.500 1.612 0.112
SO Sulfur monoxide rOS 1.500 1.612 0.112
AlP Aluminum monophosphide rAlP 2.260 2.151 -0.109
AlP Aluminum monophosphide rAlP 2.260 2.151 -0.109
AlP Aluminum monophosphide rAlP 2.260 2.151 -0.109
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
GaP Gallium monophosphide rPGa 2.240 2.133 -0.107
SiF3 Silicon trifluoride radical rFSi 1.565 1.671 0.106
AsCl3 Arsenous trichloride rClAs 2.166 2.272 0.106
PS phosphorus sulfide rPS 1.900 2.005 0.105
As4 Arsenic tetramer rAsAs 2.435 2.540 0.105
SiF silicon monofluoride rSiF 1.604 1.708 0.103
CH3CH2O Ethoxy radical rCC 1.521 1.418 -0.103
SiF2 Silicon difluoride rFSi 1.590 1.691 0.101
K2 Potassium dimer rKK 3.905 3.804 -0.101
CO Carbon monoxide rCO 1.128 1.229 0.100
AlP Aluminum monophosphide rAlP 2.400 2.300 -0.100
AlP Aluminum monophosphide rAlP 2.400 2.300 -0.100
AlP Aluminum monophosphide rAlP 2.400 2.300 -0.100
PO Phosphorus monoxide rPO 1.476 1.574 0.098
C12H8 biphenylene rCC 1.524 1.427 -0.097
C12H8 biphenylene rCC 1.524 1.427 -0.097
GaCl Gallium monochloride rClGa 2.202 2.297 0.095
C3H3NO Oxazole rCN 1.395 1.303 -0.092
NS Mononitrogen monosulfide rNS 1.497 1.588 0.091
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.154 -0.086
C12H8 biphenylene rCC 1.432 1.517 0.085
C12H8 biphenylene rCC 1.432 1.516 0.084
GeCl2 Germanium dichloride rClGe 2.186 2.269 0.083
C2 Carbon diatomic rCC 1.243 1.324 0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
AlP Aluminum monophosphide rAlP 2.220 2.300 0.080
AlP Aluminum monophosphide rAlP 2.220 2.300 0.080
AlP Aluminum monophosphide rAlP 2.220 2.300 0.080
CHFClBr fluorochlorobromomethane rCCl 1.745 1.822 0.077
B2 Boron diatomic rBB 1.590 1.665 0.075
Mg2 Magnesium diatomic rMgMg 3.891 3.816 -0.074
HOBr Hypobromous acid rBrO 1.834 1.907 0.073
SiP Silicon monophosphide rSiP 2.078 2.150 0.072
BeCl2 Beryllium chloride rBeCl 1.750 1.822 0.072
LiCl lithium chloride rLiCl 2.021 2.092 0.071
AlC Aluminum carbide rCAl 1.955 2.024 0.069
AlP Aluminum monophosphide rAlP 2.220 2.151 -0.069
AlP Aluminum monophosphide rAlP 2.220 2.151 -0.069
AlP Aluminum monophosphide rAlP 2.220 2.151 -0.069
HCCCl Chloroacetylene rCCl 1.637 1.705 0.068
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.857 0.067
CH3CH2SH ethanethiol rCS 1.820 1.886 0.066
CH2BrF Methane, bromofluoro- rCBr 1.915 1.980 0.065
ClCOClCO Oxalyl chloride rCCl 1.744 1.809 0.065
P2 Phosphorus diatomic rPP 1.893 1.957 0.064
LiS Lithium monosulfide rLiS 2.150 2.214 0.064
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.827 0.062
CH3OCl methyl hypochlorite rCO 1.389 1.451 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.767 0.061
BBr Boron monobromide rBBr 1.888 1.947 0.059
GeF+ Germanium monofluoride cation rFGe 1.665 1.724 0.058
CH3SH Methanethiol rCS 1.818 1.876 0.058
Li2 Lithium diatomic rLiLi 2.673 2.729 0.056
BF Boron monofluoride rBF 1.267 1.322 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
GaP Gallium monophosphide rPGa 2.240 2.293 0.053
GaP Gallium monophosphide rPGa 2.240 2.293 0.053
GaP Gallium monophosphide rPGa 2.240 2.293 0.053
GaP Gallium monophosphide rPGa 2.240 2.293 0.053
AsF Arsenic monofluoride rFAs 1.736 1.789 0.053
FCO Carbonyl fluoride rCF 1.326 1.378 0.052
BN boron nitride rBN 1.325 1.273 -0.052
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
162 molecules.