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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 CCSD(T)/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.820 1.850
HO2 Hydroperoxy radical rOH 0.971 1.831 0.860
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
HO2 Hydroperoxy radical rOO 1.331 0.971 -0.359
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.281
Mg2 Magnesium diatomic rMgMg 3.891 4.059 0.168
Mg2 Magnesium diatomic rMgMg 3.891 4.059 0.168
Si2 Silicon diatomic rSiSi 2.246 2.099 -0.147
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
Ne2 Neon dimer rNeNe 3.100 2.983 -0.117
AlN Aluminum nitride rNAl 1.786 1.685 -0.102
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
FO2 Dioxygen monofluoride rFO 1.649 1.554 -0.095
CO Carbon monoxide rCO 1.128 1.211 0.083
C2 Carbon diatomic rCC 1.243 1.320 0.078
Be2 Beryllium diatomic rBeBe 2.460 2.536 0.076
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
Si2 Silicon diatomic rSiSi 2.246 2.180 -0.066
ONNO NO dimer rNN 2.236 2.171 -0.065
NaLi lithium sodium rLiNa 2.889 2.951 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
NaF sodium fluoride rNaF 1.926 1.979 0.053
S2Cl2 Disulfur dichloride rSS 1.931 1.983 0.052
HCF Fluoromethylene rCH 1.138 1.087 -0.051
CaH Calcium monohydride rHCa 2.003 2.053 0.051
BN boron nitride rBN 1.325 1.274 -0.051
BN boron nitride rBN 1.325 1.274 -0.051
31 molecules.