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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 B3LYP/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.249 4.821
C12H8 biphenylene rCC 1.370 2.894 1.524
C12H8 biphenylene rCC 1.372 2.452 1.080
C5H8 Cyclopentene rCH 1.085 2.154 1.069
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.369 0.939
C5H8 Cyclopentene rCC 1.518 2.366 0.848
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
Al2 Aluminum diatomic rAlAl 2.701 3.052 0.351
C4H8O2 1,3-Dioxane rCH 1.095 1.410 0.315
ONNO NO dimer rNN 2.236 1.961 -0.275
Al2 Aluminum diatomic rAlAl 2.701 2.513 -0.188
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
C5H8 Cyclopentene rCC 1.350 1.514 0.164
CH3CH2O Ethoxy radical rCC 1.521 1.372 -0.149
CaCl calcium monochloride rClCa 2.437 2.579 0.142
CaOH Calcium monohydroxide rOCa 1.976 2.105 0.129
CaF Calcuium monofluoride rFCa 1.967 2.087 0.120
CaH Calcium monohydride rHCa 2.003 2.121 0.119
CaH Calcium monohydride rHCa 2.003 2.121 0.119
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
C12H8 biphenylene rCC 1.524 1.424 -0.100
AlN Aluminum nitride rNAl 1.786 1.688 -0.098
ClOOCl Dichlorine dioxide rOCl 1.704 1.801 0.097
ClOOCl Dichlorine dioxide rOO 1.426 1.340 -0.086
CO Carbon monoxide rCO 1.128 1.213 0.085
KCl Potassium Chloride rKCl 2.667 2.751 0.084
KF Potassium Fluoride rKF 2.171 2.254 0.083
ClS2 Sulfur chloride rSCl 2.071 2.152 0.081
NaK Sodium Potassium rNaK 3.589 3.511 -0.078
C12H8 biphenylene rCC 1.432 1.509 0.077
HClO4 perchloric acid rOCl 1.641 1.718 0.077
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.104 0.074
Si2 Silicon diatomic rSiSi 2.246 2.172 -0.074
Ne2+ Neon dimer cation rNeNe 1.765 1.839 0.074
SOCl2 thionyl chloride rSCl 2.076 2.148 0.072
S2Cl2 Disulfur dichloride rSCl 2.057 2.127 0.070
LiO lithium oxide rLiO 1.688 1.620 -0.069
C2 Carbon diatomic rCC 1.243 1.311 0.069
KBr Potassium Bromide rKBr 2.821 2.889 0.068
BC boron monocarbide rBC 1.491 1.423 -0.068
K2 Potassium dimer rKK 3.905 3.972 0.067
SO2F2 Sulfuryl fluoride rFS 1.530 1.597 0.067
He2+ helium dimer cation rHeHe 1.081 1.147 0.066
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.846 0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
BrF5 bromine pentafluoride rFBr 1.689 1.753 0.064
HClO4 perchloric acid rOCl 1.404 1.467 0.063
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.866 0.063
F2SO Thionyl Fluoride rFS 1.585 1.646 0.061
ClNO2 Nitryl chloride rNCl 1.840 1.899 0.059
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
OClO Chlorine dioxide rClO 1.470 1.526 0.057
MgOH magnesium hydroxide rMgO 1.767 1.823 0.056
ClFO3 Perchloryl fluoride rClO 1.400 1.455 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
H2SO4 Sulfuric acid rSO 1.574 1.628 0.054
SF4 Sulfur tetrafluoride rSF 1.545 1.599 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
SCl2 Sulfur dichloride rSCl 2.014 2.067 0.053
SCl2 Sulfur dichloride rSCl 2.014 2.067 0.053
Li2 Lithium diatomic rLiLi 2.673 2.725 0.052
Li2 Lithium diatomic rLiLi 2.673 2.725 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
Cu2 Copper dimer rCuCu 2.220 2.272 0.052
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.348 -0.052
SCl sulfur monochloride rSCl 1.975 2.026 0.050
SCl sulfur monochloride rSCl 1.975 2.026 0.050
Cl2+ chlorine diatomic cation rClCl 1.892 1.942 0.050
83 molecules.