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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 HF/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.298 -107.202
Be2 Beryllium diatomic rBeBe 2.460 4.615 2.155
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Ar2 Argon dimer rArAr 3.758 4.527 0.769
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.082 -0.458
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.084 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.081 -0.415
Ne2 Neon dimer rNeNe 3.100 2.686 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
NH3NH3 Ammonia Dimer rCC 1.394 0.991 -0.403
NH3NH3 Ammonia Dimer rCC 1.389 0.996 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.002 -0.387
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
GaP Gallium monophosphide rPGa 2.450 2.127 -0.323
C3H3NO Oxazole rCH 1.075 1.384 0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.392 0.305
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
K2 Potassium dimer rKK 3.905 4.204 0.299
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
C4H8O2 1,3-Dioxane rCH 1.095 1.385 0.290
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
B2 Boron diatomic rBB 1.590 1.342 -0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
LiK Lithium Potassium rLiK 3.270 3.507 0.237
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
CaCl calcium monochloride rClCa 2.437 2.583 0.146
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
C3H3NO Oxazole rCN 1.395 1.265 -0.130
VO Vanadium monoxide rVO 1.589 1.719 0.129
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO2 Nitryl fluoride rNF 1.467 1.344 -0.124
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
GaP Gallium monophosphide rPGa 2.250 2.127 -0.123
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
CaH Calcium monohydride rHCa 2.003 2.122 0.120
CaH Calcium monohydride rHCa 2.003 2.122 0.120
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
GaP Gallium monophosphide rPGa 2.240 2.127 -0.113
C12H8 biphenylene rCC 1.524 1.413 -0.111
C12H8 biphenylene rCC 1.524 1.414 -0.110
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
SiP Silicon monophosphide rSiP 2.078 1.968 -0.110
KCl Potassium Chloride rKCl 2.667 2.771 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
NaK Sodium Potassium rNaK 3.589 3.688 0.099
SiC silicon monocarbide rCSi 1.722 1.624 -0.098
SiC silicon monocarbide rCSi 1.722 1.624 -0.098
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
HNO2 Nitrous acid rNO 1.442 1.346 -0.096
ClF3 Chlorine trifluoride rFCl 1.597 1.691 0.094
ClF3 Chlorine trifluoride rFCl 1.597 1.691 0.094
C5H8O Cyclopentanone rCH 1.095 1.189 0.094
CaOH Calcium monohydroxide rOCa 1.976 2.069 0.093
F2+ flourine diatomic cation rFF 1.322 1.232 -0.090
BN boron nitride rBN 1.325 1.239 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
B2 Boron diatomic rBB 1.590 1.506 -0.084
B2 Boron diatomic rBB 1.590 1.506 -0.084
LiO lithium oxide rLiO 1.688 1.605 -0.083
LiO lithium oxide rLiO 1.688 1.605 -0.083
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
H2O2 Hydrogen peroxide rOO 1.475 1.396 -0.079
H2O2 Hydrogen peroxide rOO 1.475 1.396 -0.079
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.328 -0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
B2 Boron diatomic rBB 1.590 1.669 0.079
TiH Titanium monohydride rHTi 1.785 1.863 0.078
KH Potassium hydride rHK 2.243 2.320 0.078
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
C12H8 biphenylene rCC 1.432 1.507 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
KBr Potassium Bromide rKBr 2.821 2.895 0.074
O3 Ozone rOO 1.278 1.204 -0.074
TiCl Titanium Monochloride rClTi 2.265 2.338 0.074
HNO3 Nitric acid rNO 1.406 1.332 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.327 -0.073
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
Ne2+ Neon dimer cation rNeNe 1.765 1.693 -0.072
CH3NO3 Methyl nitrate rNO 1.402 1.330 -0.072
BO2 Boron dioxide rBO 1.265 1.194 -0.071
BO2 Boron dioxide rBO 1.265 1.194 -0.071
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
CO Carbon monoxide rCO 1.128 1.196 0.068
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
Cu2 Copper dimer rCuCu 2.220 2.152 -0.068
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
HOF Hypofluorous acid rFO 1.442 1.376 -0.066
C2Cl2 dichloroacetylene rCC 1.246 1.180 -0.066
CaF Calcium monofluoride rFCa 1.967 2.032 0.065
HCF Fluoromethylene rCH 1.138 1.075 -0.063
SiP Silicon monophosphide rSiP 2.078 2.139 0.062
BrO Bromine monoxide rOBr 1.718 1.778 0.061
PS phosphorus sulfide rPS 1.900 1.960 0.060
PS phosphorus sulfide rPS 1.900 1.960 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.121 -0.059
FNO3 Fluorine nitrate rFO 1.409 1.350 -0.059
GaO Gallium monoxide rOGa 1.743 1.801 0.058
CuCl Copper monochloride rCuCl 2.051 2.110 0.058
HNO Nitrosyl hydride rNH 1.090 1.033 -0.058
BC boron monocarbide rBC 1.491 1.434 -0.057
AlN Aluminum nitride rNAl 1.786 1.729 -0.057
F2O Difluorine monoxide rFO 1.405 1.349 -0.056
B3N3H6 borazine rHN 1.050 0.994 -0.056
H2O3 Hydrogen trioxide rOO 1.428 1.372 -0.056
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
C3H8O2 Propylene glycol rOH 1.000 0.945 -0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
C6H6 Fulvene rCH 1.130 1.076 -0.054
CP Carbon monophosphide rCP 1.562 1.616 0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
As2 Arsenic diatomic rAsAs 2.103 2.049 -0.054
O2- oxygen diatomic anion rOO 1.350 1.296 -0.054
O2- oxygen diatomic anion rOO 1.350 1.296 -0.054
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
BH Boron monohydride rBH 1.232 1.179 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
P2+ phosphorus dimer cation rPP 1.986 1.933 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
HPO HPO rPO 1.512 1.461 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
CH3CH2NH2 Ethylamine rNH 1.052 1.001 -0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
NH2OH hydroxylamine rNO 1.453 1.402 -0.051
194 molecules.