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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 B3LYP/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
Ar2 Argon dimer rArAr 3.758 4.843 1.085
CH3CH2SH ethanethiol rCH 1.095 1.844 0.749
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Ne2 Neon dimer rNeNe 3.100 2.650 -0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
Al2 Aluminum diatomic rAlAl 2.701 3.085 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
GaP Gallium monophosphide rPGa 2.450 2.102 -0.348
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
CH3CH2SH ethanethiol rCC 1.528 1.844 0.316
C3H3NO Oxazole rCH 1.075 1.390 0.315
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.523 0.298
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
ClF3 Chlorine trifluoride rFCl 1.597 1.786 0.189
ClF3 Chlorine trifluoride rFCl 1.597 1.786 0.189
GaP Gallium monophosphide rPGa 2.450 2.262 -0.188
GaP Gallium monophosphide rPGa 2.450 2.262 -0.188
GaP Gallium monophosphide rPGa 2.450 2.262 -0.188
GaP Gallium monophosphide rPGa 2.450 2.262 -0.188
Si2 Silicon diatomic rSiSi 2.246 2.063 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
AlP Aluminum monophosphide rAlP 2.400 2.229 -0.171
CH3CH2O Ethoxy radical rCC 1.521 1.366 -0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
GaP Gallium monophosphide rPGa 2.110 2.262 0.152
GaP Gallium monophosphide rPGa 2.110 2.262 0.152
GaP Gallium monophosphide rPGa 2.110 2.262 0.152
GaP Gallium monophosphide rPGa 2.110 2.262 0.152
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.250 2.102 -0.148
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
GaP Gallium monophosphide rPGa 2.240 2.102 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
ZnS Zinc sulfide rSZn 2.046 2.174 0.127
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
AlN Aluminum nitride rNAl 1.786 1.681 -0.106
C3H3NO Oxazole rCN 1.395 1.291 -0.105
C12H8 biphenylene rCC 1.524 1.422 -0.102
C12H8 biphenylene rCC 1.524 1.422 -0.102
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.702 0.099
SOCl2 thionyl chloride rSCl 2.076 2.169 0.093
Ne2+ Neon dimer cation rNeNe 1.765 1.857 0.092
SiP Silicon monophosphide rSiP 2.078 1.988 -0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.786 0.089
ClF3 Chlorine trifluoride rFCl 1.697 1.786 0.089
LiK Lithium Potassium rLiK 3.270 3.358 0.088
NaK Sodium Potassium rNaK 3.589 3.502 -0.087
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.117 0.087
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
HClO4 perchloric acid rOCl 1.641 1.720 0.079
BrF5 bromine pentafluoride rFBr 1.689 1.767 0.078
CO Carbon monoxide rCO 1.128 1.206 0.077
C12H8 biphenylene rCC 1.432 1.509 0.077
C12H8 biphenylene rCC 1.432 1.509 0.077
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
BC boron monocarbide rBC 1.491 1.417 -0.074
B2 Boron diatomic rBB 1.590 1.518 -0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
CH3OCl methyl hypochlorite rOCl 1.674 1.744 0.070
He2+ helium dimer cation rHeHe 1.081 1.150 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.782 0.069
K2 Potassium dimer rKK 3.905 3.969 0.064
Al2 Aluminum diatomic rAlAl 2.701 2.765 0.064
SCl2 Sulfur dichloride rSCl 2.014 2.078 0.064
SCl2 Sulfur dichloride rSCl 2.014 2.078 0.064
BrF3 Bromine trifluoride rFBr 1.721 1.784 0.063
C2 Carbon diatomic rCC 1.243 1.306 0.063
C2 Carbon diatomic rCC 1.243 1.306 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
SO2F2 Sulfuryl fluoride rFS 1.530 1.591 0.061
GaAs Gallium arsenide rGaAs 2.530 2.591 0.061
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
BrCl Bromine monochloride rClBr 2.136 2.196 0.060
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.598 0.059
F2SO Thionyl Fluoride rFS 1.585 1.643 0.058
H2S2 Disulfane rSS 2.056 2.113 0.057
Cl2+ chlorine diatomic cation rClCl 1.892 1.947 0.056
GaCl Gallium monochloride rClGa 2.202 2.257 0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
GaAs Gallium arsenide rGaAs 2.530 2.585 0.055
OClO Chlorine dioxide rClO 1.470 1.525 0.055
CH2BrF Methane, bromofluoro- rCBr 1.915 1.969 0.054
GeCl Germanium monochloride rClGe 2.164 2.217 0.053
BrNO Nitrosyl bromide rNBr 2.140 2.193 0.053
PBr3 Phosphorus tribromide rPBr 2.220 2.273 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
131 molecules.