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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.960 2.500
Mg2 Magnesium diatomic rMgMg 3.891 2.499 -1.392
Mg2 Magnesium diatomic rMgMg 3.891 2.499 -1.392
FO Oxygen monofluoride rFO 1.354 2.369 1.015
FO Oxygen monofluoride rFO 1.354 2.369 1.015
VO Vanadium monoxide rVO 1.589 0.828 -0.761
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
Be2 Beryllium diatomic rBeBe 2.460 1.792 -0.668
Na2 Sodium diatomic rNaNa 3.079 2.465 -0.614
C3H6O 2-Propen-1-ol rOH 0.960 1.502 0.542
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.079 -0.461
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.545 0.454
CH3CH2SH ethanethiol rCH 1.089 1.541 0.452
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.092 1.541 0.449
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
Ar2 Argon dimer rArAr 3.758 4.199 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.083 -0.439
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.542 0.429
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.538 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.079 -0.417
Be2 Beryllium diatomic rBeBe 2.460 2.045 -0.415
C4H6O2 2,3-Butanedione rCH 1.114 1.525 0.411
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.506 0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.002 -0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.004 -0.385
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.432 0.345
C3H3NO Oxazole rCH 1.075 1.413 0.338
C4H8O2 1,3-Dioxane rCH 1.095 1.420 0.325
K2 Potassium dimer rKK 3.905 4.225 0.319
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
Al2 Aluminum diatomic rAlAl 2.701 2.984 0.283
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH3CH2SH ethanethiol rCS 1.820 1.541 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.529 -0.267
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.530 -0.266
LiK Lithium Potassium rLiK 3.270 3.530 0.260
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
Cu2 Copper dimer rCuCu 2.220 2.461 0.241
B2 Boron diatomic rBB 1.590 1.349 -0.241
NO3 Nitrogen trioxide rNO 1.238 1.478 0.240
Si2 Silicon diatomic rSiSi 2.246 2.041 -0.205
Al2 Aluminum diatomic rAlAl 2.701 2.506 -0.195
Al2 Aluminum diatomic rAlAl 2.701 2.506 -0.195
CaCl calcium monochloride rClCa 2.437 2.630 0.193
N2O3 Dinitrogen trioxide rNN 1.864 1.672 -0.192
CaH Calcium monohydride rHCa 2.003 2.176 0.174
CaH Calcium monohydride rHCa 2.003 2.176 0.174
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
NaLi lithium sodium rLiNa 2.889 3.036 0.147
N2O4 Dinitrogen tetroxide rNN 1.782 1.638 -0.144
Li2 Lithium diatomic rLiLi 2.673 2.816 0.143
Li2 Lithium diatomic rLiLi 2.673 2.816 0.143
BrO Bromine monoxide rOBr 1.718 1.857 0.140
LiO lithium oxide rLiO 1.688 1.552 -0.136
LiO lithium oxide rLiO 1.688 1.552 -0.136
NCl nitrogen monochloride rNCl 1.611 1.747 0.136
CuF Copper monofluoride rCuF 1.745 1.611 -0.133
BrNO Nitrosyl bromide rNBr 2.140 2.013 -0.127
NaK Sodium Potassium rNaK 3.589 3.715 0.126
KCl Potassium Chloride rKCl 2.667 2.787 0.121
SiP Silicon monophosphide rSiP 2.078 1.958 -0.120
CO Carbon monoxide rCO 1.128 1.248 0.120
C3H3NO Oxazole rCN 1.395 1.281 -0.114
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
B2 Boron diatomic rBB 1.590 1.701 0.111
KH Potassium hydride rHK 2.243 2.353 0.110
Ne2+ Neon dimer cation rNeNe 1.765 1.656 -0.109
CuH Copper monohydride rHCu 1.463 1.355 -0.108
CuH Copper monohydride rHCu 1.463 1.355 -0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.106
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
NaF sodium fluoride rNaF 1.926 1.821 -0.105
NaF sodium fluoride rNaF 1.926 1.821 -0.105
HO2 Hydroperoxy radical rOO 1.331 1.433 0.103
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
NaOH sodium hydroxide rNaO 1.950 1.856 -0.094
C12H8 biphenylene rCC 1.432 1.526 0.094
ClO Monochlorine monoxide rClO 1.596 1.689 0.093
ClO Monochlorine monoxide rClO 1.596 1.689 0.093
TiCl Titanium Monochloride rClTi 2.265 2.356 0.092
CuCl Copper monochloride rCuCl 2.051 1.960 -0.091
HCNO fulminic acid rNO 1.199 1.289 0.090
HCNO fulminic acid rNO 1.199 1.289 0.090
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.986 -0.090
HCNO fulminic acid rNO 1.199 1.288 0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.546 0.089
NS Mononitrogen monosulfide rNS 1.497 1.583 0.086
ClNO2 Nitryl chloride rNCl 1.840 1.762 -0.078
N2O Nitrous oxide rNO 1.184 1.260 0.076
N2O Nitrous oxide rNO 1.184 1.260 0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
B2 Boron diatomic rBB 1.590 1.664 0.074
CH3CH2O Ethoxy radical rCC 1.521 1.448 -0.073
NF nitrogen fluoride rNF 1.317 1.390 0.073
NF nitrogen fluoride rNF 1.317 1.390 0.073
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.327 -0.073
He2+ helium dimer cation rHeHe 1.081 1.153 0.072
HO2 Hydroperoxy radical rOO 1.331 1.402 0.072
AlO Aluminum monoxide rAlO 1.618 1.689 0.072
AlO Aluminum monoxide rAlO 1.618 1.689 0.072
CH3OCl methyl hypochlorite rCO 1.389 1.460 0.071
LiCl lithium chloride rLiCl 2.021 2.090 0.070
LiCl lithium chloride rLiCl 2.021 2.090 0.070
MgF2 Magnesium fluoride rFMg 1.770 1.700 -0.070
LiS Lithium monosulfide rLiS 2.150 2.219 0.069
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
BH3NH3 borane ammonia rBN 1.645 1.713 0.067
BC boron monocarbide rBC 1.491 1.425 -0.066
HCF Fluoromethylene rCH 1.138 1.072 -0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
C2Cl2 dichloroacetylene rCC 1.246 1.181 -0.065
OH- hydroxide anion rOH 0.964 1.029 0.065
BN boron nitride rBN 1.325 1.260 -0.065
BN boron nitride rBN 1.325 1.260 -0.065
CCl carbon monochloride rCCl 1.649 1.713 0.064
CCl carbon monochloride rCCl 1.649 1.713 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
CaOH Calcium monohydroxide rOCa 1.976 2.037 0.061
S2Cl2 Disulfur dichloride rSS 1.931 1.991 0.060
KBr Potassium Bromide rKBr 2.821 2.881 0.060
P2+ phosphorus dimer cation rPP 1.986 1.927 -0.059
C3H8O2 1,3-Propanediol rCH 1.140 1.082 -0.058
AlN Aluminum nitride rNAl 1.786 1.729 -0.057
C2F6 hexafluoroethane rCC 1.560 1.503 -0.057
C6H6 Fulvene rCH 1.130 1.073 -0.057
F3NO Nitrogen trifluoride oxide rNO 1.158 1.214 0.056
PO Phosphorus monoxide rPO 1.476 1.532 0.056
GaCl Gallium monochloride rClGa 2.202 2.258 0.056
PO Phosphorus monoxide rPO 1.476 1.532 0.056
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.076 -0.055
HNO Nitrosyl hydride rNH 1.090 1.036 -0.055
C6H5NH2 aniline rCN 1.431 1.376 -0.055
NO- nitric oxide anion rNO 1.258 1.312 0.054
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.526 -0.054
HNCO Isocyanic acid rCN 1.214 1.160 -0.054
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
CaF Calcium monofluoride rFCa 1.967 2.019 0.052
C2H2O2 Ethanedial rCH 1.132 1.082 -0.050
151 molecules.