return to home page

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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.204 4.776
Be2 Beryllium diatomic rBeBe 2.460 4.615 2.155
C12H8 biphenylene rCC 1.370 2.869 1.499
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
C12H8 biphenylene rCC 1.372 2.428 1.056
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.349 0.919
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
Ne2 Neon dimer rNeNe 3.100 2.686 -0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
K2 Potassium dimer rKK 3.905 4.204 0.299
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
C4H8O2 1,3-Dioxane rCH 1.095 1.385 0.290
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
B2 Boron diatomic rBB 1.590 1.342 -0.248
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
CaCl calcium monochloride rClCa 2.437 2.583 0.146
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
CaH Calcium monohydride rHCa 2.003 2.122 0.120
CaH Calcium monohydride rHCa 2.003 2.122 0.120
C12H8 biphenylene rCC 1.524 1.413 -0.111
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
KCl Potassium Chloride rKCl 2.667 2.771 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
NaK Sodium Potassium rNaK 3.589 3.688 0.099
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
HNO2 Nitrous acid rNO 1.442 1.346 -0.096
CaOH Calcium monohydroxide rOCa 1.976 2.069 0.093
BN boron nitride rBN 1.325 1.239 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
B2 Boron diatomic rBB 1.590 1.506 -0.084
B2 Boron diatomic rBB 1.590 1.506 -0.084
LiO lithium oxide rLiO 1.688 1.605 -0.083
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
H2O2 Hydrogen peroxide rOO 1.475 1.396 -0.079
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.328 -0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
B2 Boron diatomic rBB 1.590 1.669 0.079
KH Potassium hydride rHK 2.243 2.320 0.078
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
C12H8 biphenylene rCC 1.432 1.507 0.075
KBr Potassium Bromide rKBr 2.821 2.895 0.074
O3 Ozone rOO 1.278 1.204 -0.074
HNO3 Nitric acid rNO 1.406 1.332 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.327 -0.073
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
CH3ONO Methyl nitrite rNO 1.398 1.325 -0.073
Ne2+ Neon dimer cation rNeNe 1.765 1.693 -0.072
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 1.447 -0.069
PCl5 Phosphorus pentachloride rPCl 2.214 2.145 -0.069
CO Carbon monoxide rCO 1.128 1.196 0.068
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
Cu2 Copper dimer rCuCu 2.220 2.152 -0.068
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
HOF Hypofluorous acid rFO 1.442 1.376 -0.066
C2Cl2 dichloroacetylene rCC 1.246 1.180 -0.066
CaF Calcuium monofluoride rFCa 1.967 2.032 0.065
HCF Fluoromethylene rCH 1.138 1.075 -0.063
BrO Bromine monoxide rOBr 1.718 1.778 0.061
PS phosphorus sulfide rPS 1.900 1.960 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.121 -0.059
FNO3 Fluorine nitrate rFO 1.409 1.350 -0.059
GaO Gallium monoxide rOGa 1.743 1.801 0.058
CuCl Copper monochloride rCuCl 2.051 2.110 0.058
HNO Nitrosyl hydride rNH 1.090 1.033 -0.058
BC boron monocarbide rBC 1.491 1.434 -0.057
AlN Aluminum nitride rNAl 1.786 1.729 -0.057
F2O Difluorine monoxide rFO 1.405 1.349 -0.056
B3N3H6 borazine rHN 1.050 0.994 -0.056
H2O3 Hydrogen trioxide rOO 1.428 1.372 -0.056
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
C3H8O2 Propylene glycol rOH 1.000 0.945 -0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
C6H6 Fulvene rCH 1.130 1.076 -0.054
CP Carbon monophosphide rCP 1.562 1.616 0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
As2 Arsenic diatomic rAsAs 2.103 2.049 -0.054
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -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
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
HPO HPO rPO 1.512 1.461 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
CH3CH2NH2 Ethylamine rNH 1.052 1.001 -0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
NH2OH hydroxylamine rNO 1.453 1.402 -0.051
106 molecules.