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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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.205 4.777
Be2 Beryllium diatomic rBeBe 2.460 6.389 3.929
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
C12H8 biphenylene rCC 1.370 2.867 1.497
FO2 Dioxygen monofluoride rFO 1.649 3.124 1.475
C12H8 biphenylene rCC 1.372 2.427 1.055
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.348 0.918
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
Be2 Beryllium diatomic rBeBe 2.460 2.049 -0.411
Al2 Aluminum diatomic rAlAl 2.701 3.020 0.319
K2 Potassium dimer rKK 3.905 4.198 0.293
C4H8O2 1,3-Dioxane rCH 1.095 1.382 0.287
N2O3 Dinitrogen trioxide rNN 1.864 1.590 -0.274
B2 Boron diatomic rBB 1.590 1.338 -0.252
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.040 0.216
Ne2 Neon dimer rNeNe 3.100 2.894 -0.206
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
N2O4 Dinitrogen tetroxide rNN 1.782 1.588 -0.194
Al2 Aluminum diatomic rAlAl 2.701 2.533 -0.168
ZnS Zinc sulfide rSZn 2.046 2.213 0.167
Cu2 Copper dimer rCuCu 2.220 2.374 0.154
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
CuCl Copper monochloride rCuCl 2.051 2.183 0.132
FNO Nitrosyl fluoride rNF 1.512 1.382 -0.130
FNO3 Fluorine nitrate rNO 1.507 1.387 -0.120
Na2 Sodium diatomic rNaNa 3.079 3.194 0.116
NaLi lithium sodium rLiNa 2.889 3.001 0.112
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
C12H8 biphenylene rCC 1.524 1.413 -0.111
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
LiO lithium oxide rLiO 1.688 1.584 -0.104
NaK Sodium Potassium rNaK 3.589 3.690 0.101
HNO2 Nitrous acid rNO 1.442 1.344 -0.098
NO3 Nitrogen trioxide rNO 1.238 1.331 0.094
BN boron nitride rBN 1.325 1.232 -0.093
BN boron nitride rBN 1.325 1.232 -0.093
KBr Potassium Bromide rKBr 2.821 2.912 0.091
H2O2 Hydrogen peroxide rOO 1.475 1.385 -0.090
F3NO Nitrogen trifluoride oxide rNF 1.431 1.342 -0.089
KCl Potassium Chloride rKCl 2.667 2.754 0.087
B2 Boron diatomic rBB 1.590 1.677 0.087
B2 Boron diatomic rBB 1.590 1.504 -0.086
B2 Boron diatomic rBB 1.590 1.504 -0.086
O3 Ozone rOO 1.278 1.194 -0.084
CH2O2 Dioxirane rOO 1.516 1.432 -0.083
CaCl calcium monochloride rClCa 2.437 2.520 0.083
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.333 -0.081
F2 Fluorine diatomic rFF 1.412 1.331 -0.081
HOF Hypofluorous acid rFO 1.442 1.362 -0.080
AlO Aluminum monoxide rAlO 1.618 1.698 0.080
S2Cl2 Disulfur dichloride rSS 1.931 2.010 0.079
CuO Copper Monoxide rCuO 1.724 1.803 0.079
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.328 -0.079
BO2 Boron dioxide rBO 1.265 1.189 -0.076
CH3ONO Methyl nitrite rNO 1.398 1.322 -0.076
C12H8 biphenylene rCC 1.432 1.507 0.075
FNO3 Fluorine nitrate rFO 1.409 1.335 -0.074
HNO3 Nitric acid rNO 1.406 1.333 -0.073
CH3NO3 Methyl nitrate rNO 1.402 1.330 -0.072
F2O Difluorine monoxide rFO 1.405 1.334 -0.071
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.352 -0.069
C2Cl2 dichloroacetylene rCC 1.246 1.177 -0.069
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.331 -0.069
ClNO2 Nitryl chloride rNCl 1.840 1.772 -0.068
H2O3 Hydrogen trioxide rOO 1.428 1.362 -0.066
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.012 -0.064
KH Potassium hydride rHK 2.243 2.307 0.064
CuF Copper monofluoride rCuF 1.745 1.809 0.064
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
HCF Fluoromethylene rCH 1.138 1.074 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
HNO Nitrosyl hydride rNH 1.090 1.028 -0.062
BrO Bromine monoxide rOBr 1.718 1.780 0.062
P2+ phosphorus dimer cation rPP 1.986 1.924 -0.062
CuH Copper monohydride rHCu 1.463 1.524 0.061
CuH Copper monohydride rHCu 1.463 1.524 0.061
BC boron monocarbide rBC 1.491 1.431 -0.060
GaCl3 Gallium trichloride rClGa 2.180 2.121 -0.060
AlN Aluminum nitride rNAl 1.786 1.727 -0.060
CO Carbon monoxide rCO 1.128 1.187 0.059
C3H8O2 Propylene glycol rOH 1.000 0.941 -0.059
HPO HPO rPO 1.512 1.454 -0.058
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.347 -0.058
PCl5 Phosphorus pentachloride rPCl 2.214 2.156 -0.058
N2F2 (Z)-Difluorodiazene rNF 1.384 1.326 -0.058
B3N3H6 borazine rHN 1.050 0.992 -0.058
NH2OH hydroxylamine rNO 1.453 1.397 -0.056
PS phosphorus sulfide rPS 1.900 1.956 0.056
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.055
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.055
BC boron monocarbide rBC 1.491 1.436 -0.055
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
NCl nitrogen monochloride rNCl 1.611 1.665 0.054
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.077 -0.054
C6H6 Fulvene rCH 1.130 1.076 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
C5H12O Butane, 1-methoxy- rCO 1.448 1.394 -0.054
O2 Oxygen diatomic rOO 1.208 1.154 -0.054
ClS2 Sulfur chloride rSS 1.906 1.959 0.053
NS Mononitrogen monosulfide rNS 1.497 1.550 0.053
CH3CH2NH2 Ethylamine rNH 1.052 0.999 -0.053
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
C6H5OCH3 Anisole rCO 1.399 1.347 -0.052
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.508 -0.052
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.075 -0.051
GaO Gallium monoxide rOGa 1.743 1.794 0.051
O2 Oxygen diatomic rOO 1.208 1.157 -0.051
114 molecules.