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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
VO Vanadium monoxide rVO 1.589 0.762 -0.827
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
HO2 Hydroperoxy radical rOO 1.331 0.971 -0.359
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
C3H3NO Oxazole rCH 1.075 1.399 0.324
Ar2 Argon dimer rArAr 3.758 4.068 0.310
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.281
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.281 0.241
Mg2 Magnesium diatomic rMgMg 3.891 4.059 0.168
Mg2 Magnesium diatomic rMgMg 3.891 4.059 0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.148
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
C3H3NO Oxazole rCN 1.395 1.295 -0.100
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
C2 Carbon diatomic rCC 1.243 1.320 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
Be2 Beryllium diatomic rBeBe 2.460 2.536 0.076
SiP Silicon monophosphide rSiP 2.078 2.008 -0.070
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
ScF Scandium monofluoride rFSc 1.788 1.851 0.064
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
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
52 molecules.