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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 B3PW91/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.258 4.830
C12H8 biphenylene rCC 1.370 2.892 1.522
C12H8 biphenylene rCC 1.372 2.453 1.081
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.371 0.941
Na2 Sodium diatomic rNaNa 3.079 2.323 -0.756
Mg2 Magnesium diatomic rMgMg 3.891 3.363 -0.528
Mg2 Magnesium diatomic rMgMg 3.891 3.363 -0.528
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.541 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
C4H8O2 1,3-Dioxane rCH 1.095 1.440 0.345
Al2 Aluminum diatomic rAlAl 2.701 3.026 0.324
Ne2 Neon dimer rNeNe 3.100 3.421 0.321
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
Si2 Silicon diatomic rSiSi 2.246 2.046 -0.200
CaCl calcium monochloride rClCa 2.437 2.613 0.176
CaH Calcium monohydride rHCa 2.003 2.170 0.167
CaH Calcium monohydride rHCa 2.003 2.170 0.167
K2 Potassium dimer rKK 3.905 4.065 0.160
He2+ helium dimer cation rHeHe 1.081 1.235 0.154
CuCl Copper monochloride rCuCl 2.051 1.903 -0.148
CuF Copper monofluoride rCuF 1.745 1.597 -0.148
FO2 Dioxygen monofluoride rOO 1.200 1.330 0.130
ZnS Zinc sulfide rSZn 2.046 1.920 -0.126
LiO lithium oxide rLiO 1.688 1.562 -0.126
Be2 Beryllium diatomic rBeBe 2.460 2.574 0.114
CO Carbon monoxide rCO 1.128 1.239 0.110
FO2 Dioxygen monofluoride rFO 1.649 1.541 -0.108
CuO Copper Monoxide rCuO 1.724 1.617 -0.107
Cu2 Copper dimer rCuCu 2.220 2.323 0.103
AlN Aluminum nitride rNAl 1.786 1.690 -0.096
CH3CH2O Ethoxy radical rCC 1.521 1.426 -0.095
Li2 Lithium diatomic rLiLi 2.673 2.768 0.095
Li2 Lithium diatomic rLiLi 2.673 2.768 0.095
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.509 0.095
NaLi lithium sodium rLiNa 2.889 2.983 0.094
NaF sodium fluoride rNaF 1.926 1.832 -0.094
C12H8 biphenylene rCC 1.432 1.526 0.094
O2 Oxygen diatomic rOO 1.208 1.300 0.093
C12H8 biphenylene rCC 1.524 1.432 -0.092
NaOH sodium hydroxide rNaO 1.950 1.859 -0.091
CuH Copper monohydride rHCu 1.463 1.371 -0.091
CuH Copper monohydride rHCu 1.463 1.371 -0.091
OH- hydroxide anion rOH 0.964 1.054 0.090
O2 Oxygen diatomic rOO 1.208 1.296 0.088
NCl nitrogen monochloride rNCl 1.611 1.698 0.087
FNO3 Fluorine nitrate rNO 1.507 1.593 0.086
HO2 Hydroperoxy radical rOO 1.331 1.416 0.085
NF3 Nitrogen trifluoride rNF 1.365 1.449 0.085
CH3NO3 Methyl nitrate rNO 1.402 1.486 0.084
CH3OCl methyl hypochlorite rCO 1.389 1.472 0.083
NO- nitric oxide anion rNO 1.258 1.340 0.082
NO- nitric oxide anion rNO 1.258 1.340 0.082
O3 Ozone rOO 1.278 1.360 0.082
C2 Carbon diatomic rCC 1.243 1.323 0.081
CH3ONO Methyl nitrite rNO 1.398 1.477 0.079
KCl Potassium Chloride rKCl 2.667 2.744 0.078
KH Potassium hydride rHK 2.243 2.320 0.078
C3H3NO Isoxazole rNO 1.399 1.476 0.077
O2+ diatomic oxygen cation rOO 1.116 1.192 0.075
O2+ diatomic oxygen cation rOO 1.116 1.192 0.075
NF nitrogen fluoride rNF 1.317 1.392 0.075
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.477 0.074
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.481 0.074
C4H5NO 3-Methylisoxazole rNO 1.403 1.476 0.073
HNO3 Nitric acid rNO 1.406 1.479 0.073
ClF3 Chlorine trifluoride rFCl 1.597 1.669 0.072
N2F2 (Z)-Difluorodiazene rNF 1.384 1.456 0.072
FO Oxygen monofluoride rFO 1.354 1.424 0.070
ClNO2 Nitryl chloride rNCl 1.840 1.910 0.070
H2O3 Hydrogen trioxide rOO 1.428 1.496 0.068
C2H4O Ethylene oxide rCO 1.425 1.493 0.068
CH2O2 Dioxirane rCO 1.388 1.455 0.067
CH3CHNOH Acetaldoxime rNO 1.408 1.475 0.067
BrO Bromine monoxide rOBr 1.718 1.784 0.066
B2 Boron diatomic rBB 1.590 1.656 0.065
CaF Calcuium monofluoride rFCa 1.967 2.032 0.065
HNO2 Nitrous acid rNO 1.442 1.507 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
ClO Monochlorine monoxide rClO 1.596 1.661 0.065
ClO Monochlorine monoxide rClO 1.596 1.661 0.065
OClO Chlorine dioxide rClO 1.470 1.534 0.065
CCl2 dichloromethylene rCCl 1.711 1.775 0.064
NF nitrogen fluoride rNF 1.317 1.380 0.063
Cl2O Dichlorine monoxide rClO 1.696 1.759 0.063
F2O Difluorine monoxide rFO 1.405 1.468 0.063
NaBr Sodium Bromide rNaBr 2.502 2.440 -0.062
C3H8O2 1,3-Propanediol rCO 1.410 1.472 0.062
C3H6O Propylene oxide rCO 1.436 1.497 0.061
CaOH Calcium monohydroxide rOCa 1.976 2.037 0.061
BrF5 bromine pentafluoride rFBr 1.689 1.750 0.061
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.481 0.060
CCl carbon monochloride rCCl 1.649 1.709 0.060
HOCl hypochlorous acid rClO 1.691 1.750 0.060
HN3 hydrogen azide rNH 0.975 1.034 0.059
LiCl lithium chloride rLiCl 2.021 2.079 0.059
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.840 0.059
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.281 0.058
BC boron monocarbide rBC 1.491 1.434 -0.057
PCl5 Phosphorus pentachloride rPCl 2.214 2.157 -0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
F3NO Nitrogen trifluoride oxide rNF 1.431 1.488 0.057
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.873 -0.057
CF2 Difluoromethylene rCF 1.297 1.353 0.056
MgF2 Magnesium fluoride rFMg 1.770 1.714 -0.056
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.874 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
C3H6O Oxetane rCO 1.446 1.502 0.056
ClFO3 Perchloryl fluoride rFCl 1.598 1.653 0.055
C6H5NO2 Nitrobenzene rNO 1.223 1.278 0.055
ClS2 Sulfur chloride rSCl 2.071 2.126 0.055
HClO4 perchloric acid rOCl 1.404 1.459 0.055
C4H6 1-Methylcyclopropene rCC 1.476 1.531 0.055
NF2 Difluoroamino radical rNF 1.370 1.425 0.055
GaCl Gallium monochloride rClGa 2.202 2.256 0.054
SOCl2 thionyl chloride rSCl 2.076 2.130 0.054
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.526 -0.054
HF+ hydrogen fluoride cation rHF 1.014 1.068 0.054
C3H8O2 Methane, dimethoxy- rCO 1.382 1.436 0.054
NH2OH hydroxylamine rNO 1.453 1.506 0.053
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
CHF2Cl difluorochloromethane rCCl 1.747 1.800 0.053
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.495 0.053
BrF3 Bromine trifluoride rFBr 1.721 1.774 0.053
NO2 Nitrogen dioxide rNO 1.193 1.246 0.052
ClF Chlorine monofluoride rFCl 1.628 1.681 0.052
CH3NO3 Methyl nitrate rNO 1.205 1.257 0.052
CF2 Difluoromethylene rCF 1.297 1.349 0.052
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.348 -0.052
GaH Gallium monohydride rHGa 1.663 1.715 0.052
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.484 0.052
CF Fluoromethylidyne rCF 1.276 1.327 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
HCF Fluoromethylene rCF 1.305 1.356 0.051
OH+ hydoxyl cation rHO 1.029 1.080 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.050
SO Sulfur monoxide rSO 1.481 1.532 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
OH+ hydoxyl cation rHO 1.029 1.079 0.050
147 molecules.