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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 QCISD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.226 4.798
Be2 Beryllium diatomic rBeBe 2.460 5.066 2.606
H2SO4 Sulfuric acid rOH 0.970 2.818 1.848
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.444 1.072
HO2 Hydroperoxy radical rOH 0.971 1.829 0.858
Mg2 Magnesium diatomic rMgMg 3.891 4.570 0.680
Mg2 Magnesium diatomic rMgMg 3.891 4.569 0.678
Be2 Beryllium diatomic rBeBe 2.460 2.027 -0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
HO2 Hydroperoxy radical rOO 1.331 0.969 -0.362
Al2 Aluminum diatomic rAlAl 2.701 2.977 0.276
Al2 Aluminum diatomic rAlAl 2.701 2.501 -0.200
Si2 Silicon diatomic rSiSi 2.246 2.084 -0.162
CH3CH2O Ethoxy radical rCC 1.521 1.377 -0.144
N2O3 Dinitrogen trioxide rNN 1.864 1.736 -0.128
FO2 Dioxygen monofluoride rFO 1.649 1.538 -0.111
C12H8 biphenylene rCC 1.524 1.422 -0.102
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
AlN Aluminum nitride rNAl 1.786 1.702 -0.085
CO Carbon monoxide rCO 1.128 1.208 0.080
C12H8 biphenylene rCC 1.432 1.510 0.078
BN boron nitride rBN 1.325 1.253 -0.072
BN boron nitride rBN 1.325 1.253 -0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
B2 Boron diatomic rBB 1.590 1.524 -0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
NaLi lithium sodium rLiNa 2.889 2.950 0.061
S2Cl2 Disulfur dichloride rSS 1.931 1.986 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
HCF Fluoromethylene rCH 1.138 1.085 -0.053
NaF sodium fluoride rNaF 1.926 1.978 0.052
CaH Calcium monohydride rHCa 2.003 2.053 0.051
35 molecules.