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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/3-21G

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 1.893 0.798
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.546 0.455
Be2 Beryllium diatomic rBeBe 2.460 2.913 0.453
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH2SH ethanethiol rCH 1.089 1.531 0.442
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
Ar2 Argon dimer rArAr 3.758 3.328 -0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3CH2SH ethanethiol rCC 1.528 1.893 0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.446 0.359
C3H3NO Oxazole rCH 1.075 1.419 0.344
GaP Gallium monophosphide rPGa 2.450 2.126 -0.324
GaP Gallium monophosphide rPGa 2.450 2.126 -0.324
GaP Gallium monophosphide rPGa 2.450 2.126 -0.324
GaP Gallium monophosphide rPGa 2.450 2.126 -0.324
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.358 0.318
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.532 0.307
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
AlP Aluminum monophosphide rAlP 2.400 2.137 -0.263
AlP Aluminum monophosphide rAlP 2.400 2.137 -0.263
AlP Aluminum monophosphide rAlP 2.400 2.137 -0.263
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.287 0.257
HClO4 perchloric acid rOCl 1.404 1.628 0.224
SCl sulfur monochloride rSCl 1.975 2.197 0.221
SCl sulfur monochloride rSCl 1.975 2.196 0.221
ClF3 Chlorine trifluoride rFCl 1.597 1.816 0.220
ClF3 Chlorine trifluoride rFCl 1.597 1.816 0.220
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.618 0.213
Cl2 Chlorine diatomic rClCl 1.988 2.198 0.210
HClO4 perchloric acid rOCl 1.414 1.624 0.210
SCl2 Sulfur dichloride rSCl 2.014 2.221 0.207
H2S2 Disulfane rSS 2.056 2.262 0.206
GaP Gallium monophosphide rPGa 2.110 2.301 0.191
GaP Gallium monophosphide rPGa 2.110 2.301 0.191
GaP Gallium monophosphide rPGa 2.110 2.301 0.191
GaP Gallium monophosphide rPGa 2.110 2.301 0.191
Ne2 Neon dimer rNeNe 3.100 2.910 -0.190
IBr Iodine monobromide rBrI 2.469 2.646 0.177
ICl Iodine monochloride rClI 2.321 2.492 0.171
PBr3 Phosphorus tribromide rPBr 2.220 2.387 0.166
HClO4 perchloric acid rOCl 1.641 1.803 0.162
CaH Calcium monohydride rHCa 2.003 2.161 0.158
As4 Arsenic tetramer rAsAs 2.435 2.587 0.152
GaP Gallium monophosphide rPGa 2.450 2.301 -0.149
GaP Gallium monophosphide rPGa 2.450 2.301 -0.149
GaP Gallium monophosphide rPGa 2.450 2.301 -0.149
GaP Gallium monophosphide rPGa 2.450 2.301 -0.149
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.739 0.136
SO2F2 Sulfuryl fluoride rOS 1.405 1.537 0.132
NaK Sodium Potassium rNaK 3.589 3.461 -0.128
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.537 0.128
C5H8O Cyclopentanone rCH 1.095 1.223 0.128
AlCl Aluminum monochloride rAlCl 2.130 2.258 0.128
ClF3 Chlorine trifluoride rFCl 1.597 1.724 0.128
ClF3 Chlorine trifluoride rFCl 1.597 1.724 0.128
F2SO Thionyl Fluoride rOS 1.413 1.539 0.127
CH3OCl methyl hypochlorite rOCl 1.674 1.799 0.125
SO2 Sulfur dioxide rSO 1.432 1.557 0.125
GaP Gallium monophosphide rPGa 2.250 2.126 -0.124
GaP Gallium monophosphide rPGa 2.250 2.126 -0.124
GaP Gallium monophosphide rPGa 2.250 2.126 -0.124
GaP Gallium monophosphide rPGa 2.250 2.126 -0.124
AlP Aluminum monophosphide rAlP 2.260 2.137 -0.123
AlP Aluminum monophosphide rAlP 2.260 2.137 -0.123
AlP Aluminum monophosphide rAlP 2.260 2.137 -0.123
AsCl3 Arsenous trichloride rClAs 2.166 2.286 0.120
ClF3 Chlorine trifluoride rFCl 1.697 1.816 0.120
ClF3 Chlorine trifluoride rFCl 1.697 1.816 0.120
CHFClBr fluorochlorobromomethane rCCl 1.745 1.864 0.119
SO Sulfur monoxide rSO 1.481 1.600 0.119
SO Sulfur monoxide rSO 1.481 1.600 0.119
SiH2Cl2 dichlorosilane rSiCl 2.033 2.151 0.118
BrO Bromine monoxide rOBr 1.718 1.833 0.115
GaP Gallium monophosphide rPGa 2.240 2.126 -0.114
GaP Gallium monophosphide rPGa 2.240 2.126 -0.114
GaP Gallium monophosphide rPGa 2.240 2.126 -0.114
GaP Gallium monophosphide rPGa 2.240 2.126 -0.114
AlP Aluminum monophosphide rAlP 2.400 2.288 -0.112
AlP Aluminum monophosphide rAlP 2.400 2.288 -0.112
AlP Aluminum monophosphide rAlP 2.400 2.288 -0.112
SO2F2 Sulfuryl fluoride rFS 1.530 1.642 0.112
PS phosphorus sulfide rPS 1.900 2.007 0.107
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.131 0.105
CO Carbon monoxide rCO 1.128 1.231 0.103
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.642 0.103
GeCl Germanium monochloride rClGe 2.164 2.264 0.100
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.140 -0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
C12H8 biphenylene rCC 1.432 1.530 0.098
C12H8 biphenylene rCC 1.432 1.530 0.098
ClF3 Chlorine trifluoride rFCl 1.697 1.793 0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.793 0.096
BBr Boron monobromide rBBr 1.888 1.982 0.094
ClCOClCO Oxalyl chloride rCCl 1.744 1.838 0.094
NS Mononitrogen monosulfide rNS 1.497 1.590 0.093
C12H8 biphenylene rCC 1.524 1.432 -0.092
C12H8 biphenylene rCC 1.524 1.432 -0.092
CHCCH2CH3 1-Butyne rCC 1.457 1.549 0.092
C3H3NO Oxazole rCN 1.395 1.305 -0.091
GaAs Gallium arsenide rGaAs 2.530 2.617 0.087
CH2BrF Methane, bromofluoro- rCBr 1.915 2.002 0.087
F2SO Thionyl Fluoride rFS 1.585 1.672 0.086
OH- hydroxide anion rOH 0.964 1.050 0.086
CH3CH2O Ethoxy radical rCC 1.521 1.437 -0.084
AlP Aluminum monophosphide rAlP 2.220 2.137 -0.083
AlP Aluminum monophosphide rAlP 2.220 2.137 -0.083
AlP Aluminum monophosphide rAlP 2.220 2.137 -0.083
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.872 0.082
SF Monosulfur monofluoride rSF 1.599 1.680 0.080
PO Phosphorus monoxide rPO 1.476 1.556 0.080
O2 Oxygen diatomic rOO 1.208 1.287 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
Mg2 Magnesium diatomic rMgMg 3.891 3.969 0.078
SF5Cl sulfur chloropentafluoride rFS 1.576 1.654 0.078
CH3OCl methyl hypochlorite rCO 1.389 1.467 0.078
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.790 0.077
HO2 Hydroperoxy radical rOO 1.331 1.407 0.077
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.842 0.077
O2 Oxygen diatomic rOO 1.208 1.283 0.075
GaO Gallium monoxide rOGa 1.743 1.668 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
GaAs Gallium arsenide rGaAs 2.530 2.604 0.074
K2 Potassium dimer rKK 3.905 3.831 -0.074
GeCl2 Germanium dichloride rClGe 2.186 2.259 0.073
CH3CH2SH ethanethiol rCS 1.820 1.893 0.073
GaCl Gallium monochloride rClGa 2.202 2.273 0.072
GaF Gallium monofluoride rFGa 1.774 1.703 -0.071
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.666 0.070
CH3SH Methanethiol rCS 1.818 1.888 0.070
SiF+ silicon monofluoride cation rFSi 1.527 1.595 0.069
HCCCl Chloroacetylene rCCl 1.637 1.705 0.068
AlP Aluminum monophosphide rAlP 2.220 2.288 0.068
AlP Aluminum monophosphide rAlP 2.220 2.288 0.068
AlP Aluminum monophosphide rAlP 2.220 2.288 0.068
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
LiCl lithium chloride rLiCl 2.021 2.087 0.067
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.772 0.066
AlC Aluminum carbide rCAl 1.955 2.021 0.066
CH3CHNOH Acetaldoxime rNO 1.408 1.472 0.064
SiP Silicon monophosphide rSiP 2.078 2.142 0.064
NaF sodium fluoride rNaF 1.926 1.862 -0.064
FO Oxygen monofluoride rFO 1.354 1.418 0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
LiS Lithium monosulfide rLiS 2.150 2.211 0.061
GaP Gallium monophosphide rPGa 2.240 2.301 0.061
GaP Gallium monophosphide rPGa 2.240 2.301 0.061
GaP Gallium monophosphide rPGa 2.240 2.301 0.061
GaP Gallium monophosphide rPGa 2.240 2.301 0.061
IF Iodine monofluoride rFI 1.910 1.970 0.060
CH2NOH formaldoxime rN-O 1.408 1.468 0.060
O2+ diatomic oxygen cation rOO 1.116 1.176 0.059
HCNO fulminic acid rNO 1.199 1.258 0.059
O2- oxygen diatomic anion rOO 1.350 1.409 0.059
HCNO fulminic acid rNO 1.199 1.258 0.059
LiK Lithium Potassium rLiK 3.270 3.328 0.058
SiF3 Silicon trifluoride radical rFSi 1.565 1.623 0.058
TiCl Titanium Monochloride rClTi 2.265 2.322 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
ScH Scandium monohydride rHSc 1.775 1.719 -0.057
H2O3 Hydrogen trioxide rOO 1.428 1.484 0.056
N2O Nitrous oxide rNO 1.184 1.238 0.054
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.483 0.053
P2 Phosphorus diatomic rPP 1.893 1.946 0.053
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
GaP Gallium monophosphide rPGa 2.250 2.301 0.051
GaP Gallium monophosphide rPGa 2.250 2.301 0.051
GaP Gallium monophosphide rPGa 2.250 2.301 0.051
GaP Gallium monophosphide rPGa 2.250 2.301 0.051
181 molecules.