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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.209 4.781
Be2 Beryllium diatomic rBeBe 2.460 6.043 3.583
FO2 Dioxygen monofluoride rFO 1.649 3.307 1.658
C12H8 biphenylene rCC 1.370 2.872 1.502
Mg2 Magnesium diatomic rMgMg 3.891 2.529 -1.361
Mg2 Magnesium diatomic rMgMg 3.891 2.529 -1.361
C12H8 biphenylene rCC 1.372 2.430 1.058
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.351 0.921
H2ONH3 Water Ammonia Dimer rNH 2.983 2.085 -0.898
Be2 Beryllium diatomic rBeBe 2.460 1.791 -0.669
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
Be2 Beryllium diatomic rBeBe 2.460 2.053 -0.407
K2 Potassium dimer rKK 3.905 4.204 0.299
Al2 Aluminum diatomic rAlAl 2.701 2.979 0.278
N2O3 Dinitrogen trioxide rNN 1.864 1.591 -0.273
B2 Boron diatomic rBB 1.590 1.346 -0.244
Cu2 Copper dimer rCuCu 2.220 2.428 0.208
N2O4 Dinitrogen tetroxide rNN 1.782 1.588 -0.194
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Al2 Aluminum diatomic rAlAl 2.701 2.538 -0.163
Ne2 Neon dimer rNeNe 3.100 3.260 0.160
CaCl calcium monochloride rClCa 2.437 2.589 0.153
Li2 Lithium diatomic rLiLi 2.673 2.815 0.142
Li2 Lithium diatomic rLiLi 2.673 2.815 0.142
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
CaOH Calcium monohydroxide rOCa 1.976 2.101 0.125
CuCl Copper monochloride rCuCl 2.051 2.175 0.124
FNO3 Fluorine nitrate rNO 1.507 1.386 -0.121
KCl Potassium Chloride rKCl 2.667 2.787 0.121
CaH Calcium monohydride rHCa 2.003 2.122 0.120
CaH Calcium monohydride rHCa 2.003 2.122 0.120
NaLi lithium sodium rLiNa 2.889 3.004 0.115
FNO Nitrosyl fluoride rNF 1.512 1.399 -0.113
Na2 Sodium diatomic rNaNa 3.079 3.191 0.112
C12H8 biphenylene rCC 1.524 1.414 -0.110
KBr Potassium Bromide rKBr 2.821 2.930 0.109
CaF Calcuium monofluoride rFCa 1.967 2.072 0.105
NaK Sodium Potassium rNaK 3.589 3.692 0.103
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
HNO2 Nitrous acid rNO 1.442 1.344 -0.098
CuH Copper monohydride rHCu 1.463 1.560 0.098
CuH Copper monohydride rHCu 1.463 1.560 0.098
AlO Aluminum monoxide rAlO 1.618 1.706 0.088
KF Potassium Fluoride rKF 2.171 2.258 0.086
B2 Boron diatomic rBB 1.590 1.676 0.086
BN boron nitride rBN 1.325 1.239 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.331 -0.083
ClNO2 Nitryl chloride rNCl 1.840 1.757 -0.083
B2 Boron diatomic rBB 1.590 1.508 -0.082
B2 Boron diatomic rBB 1.590 1.508 -0.082
H2O2 Hydrogen peroxide rOO 1.475 1.394 -0.081
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.328 -0.079
F3NO Nitrogen trifluoride oxide rNF 1.431 1.352 -0.079
KH Potassium hydride rHK 2.243 2.320 0.078
CuF Copper monofluoride rCuF 1.745 1.822 0.077
ClNO Nitrosyl chloride rNCl 1.975 1.898 -0.077
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.000 -0.076
C12H8 biphenylene rCC 1.432 1.507 0.075
LiO lithium oxide rLiO 1.688 1.614 -0.074
O3 Ozone rOO 1.278 1.204 -0.074
CH3ONO Methyl nitrite rNO 1.398 1.324 -0.074
S2Cl2 Disulfur dichloride rSS 1.931 2.005 0.074
HNO3 Nitric acid rNO 1.406 1.333 -0.073
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.327 -0.073
CH3NO3 Methyl nitrate rNO 1.402 1.330 -0.072
BO2 Boron dioxide rBO 1.265 1.194 -0.071
CH2O2 Dioxirane rOO 1.516 1.446 -0.069
CO Carbon monoxide rCO 1.128 1.194 0.066
F2 Fluorine diatomic rFF 1.412 1.347 -0.065
HOF Hypofluorous acid rFO 1.442 1.377 -0.065
GaO Gallium monoxide rOGa 1.743 1.808 0.065
PCl5 Phosphorus pentachloride rPCl 2.214 2.149 -0.065
C2Cl2 dichloroacetylene rCC 1.246 1.181 -0.065
GaCl3 Gallium trichloride rClGa 2.180 2.116 -0.064
HCF Fluoromethylene rCH 1.138 1.074 -0.064
ClOOCl Dichlorine dioxide rOO 1.426 1.362 -0.063
Ne2+ Neon dimer cation rNeNe 1.765 1.702 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
PS phosphorus sulfide rPS 1.900 1.962 0.062
HNO Nitrosyl hydride rNH 1.090 1.030 -0.060
FNO3 Fluorine nitrate rFO 1.409 1.350 -0.059
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.989 0.059
BC boron monocarbide rBC 1.491 1.434 -0.058
AlN Aluminum nitride rNAl 1.786 1.844 0.057
H2O3 Hydrogen trioxide rOO 1.428 1.371 -0.057
F2O Difluorine monoxide rFO 1.405 1.348 -0.057
NS Mononitrogen monosulfide rNS 1.497 1.554 0.057
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.349 -0.056
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
B3N3H6 borazine rHN 1.050 0.995 -0.055
C3H8O2 Propylene glycol rOH 1.000 0.945 -0.055
CP Carbon monophosphide rCP 1.562 1.617 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
BC boron monocarbide rBC 1.491 1.438 -0.053
NH2OH hydroxylamine rNO 1.453 1.400 -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
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.508 -0.052
NF2 Difluoroamino radical rNF 1.370 1.318 -0.052
CH3CH2NH2 Ethylamine rNH 1.052 1.000 -0.052
BrO Bromine monoxide rOBr 1.718 1.769 0.051
C6H5OCH3 Anisole rCO 1.399 1.349 -0.050
107 molecules.