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IV.D.7. (XVIII.A.2.)

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
C12H8 biphenylene rCC 1.428 6.222 4.794
Be2 Beryllium diatomic rBeBe 2.460 4.960 2.500
C12H8 biphenylene rCC 1.370 2.866 1.496
Mg2 Magnesium diatomic rMgMg 3.891 2.499 -1.392
Mg2 Magnesium diatomic rMgMg 3.891 2.499 -1.392
C12H8 biphenylene rCC 1.372 2.428 1.056
FO Oxygen monofluoride rFO 1.354 2.369 1.015
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.368 0.938
Be2 Beryllium diatomic rBeBe 2.460 1.792 -0.668
Na2 Sodium diatomic rNaNa 3.079 2.465 -0.614
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
Be2 Beryllium diatomic rBeBe 2.460 2.045 -0.415
C4H6O2 2,3-Butanedione rCH 1.114 1.525 0.411
C4H8O2 1,3-Dioxane rCH 1.095 1.420 0.325
K2 Potassium dimer rKK 3.905 4.225 0.319
Al2 Aluminum diatomic rAlAl 2.701 2.984 0.283
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
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
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
NCl nitrogen monochloride rNCl 1.611 1.747 0.136
CuF Copper monofluoride rCuF 1.745 1.611 -0.133
NaK Sodium Potassium rNaK 3.589 3.715 0.126
KCl Potassium Chloride rKCl 2.667 2.787 0.121
CO Carbon monoxide rCO 1.128 1.248 0.120
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
C12H8 biphenylene rCC 1.524 1.419 -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
CuCl Copper monochloride rCuCl 2.051 1.960 -0.091
HCNO fulminic acid rNO 1.199 1.289 0.090
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.986 -0.090
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
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
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.327 -0.073
He2+ helium dimer cation rHeHe 1.081 1.153 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
MgF2 Magnesium fluoride rFMg 1.770 1.700 -0.070
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
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
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
PCl5 Phosphorus pentachloride rPCl 2.214 2.153 -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
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.070 -0.056
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 Calcuium monofluoride rFCa 1.967 2.019 0.052
C2H2O2 Ethanedial rCH 1.132 1.082 -0.050
104 molecules.