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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 QCISD(T)/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.819 1.849
VO Vanadium monoxide rVO 1.589 0.773 -0.816
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
Be2 Beryllium diatomic rBeBe 2.460 2.029 -0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.412 0.325
C3H3NO Oxazole rCH 1.075 1.399 0.324
Ar2 Argon dimer rArAr 3.758 4.068 0.310
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.521 0.296
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.282
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
Mg2 Magnesium diatomic rMgMg 3.891 4.056 0.166
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.152
ClF3 Chlorine trifluoride rFCl 1.597 1.748 0.152
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
Si2 Silicon diatomic rSiSi 2.246 2.100 -0.146
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
Ne2 Neon dimer rNeNe 3.100 2.983 -0.117
C3H3NO Oxazole rCN 1.395 1.295 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
CO Carbon monoxide rCO 1.128 1.217 0.088
C2 Carbon diatomic rCC 1.243 1.322 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
SiP Silicon monophosphide rSiP 2.078 2.011 -0.067
AlN Aluminum nitride rNAl 1.786 1.720 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
Si2 Silicon diatomic rSiSi 2.246 2.182 -0.064
ScF Scandium monofluoride rFSc 1.788 1.852 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
Be2 Beryllium diatomic rBeBe 2.460 2.520 0.060
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
NaF sodium fluoride rNaF 1.926 1.980 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.052
ClF3 Chlorine trifluoride rFCl 1.697 1.748 0.052
HCF Fluoromethylene rCH 1.138 1.087 -0.051
CaH Calcium monohydride rHCa 2.003 2.053 0.051
45 molecules.