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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 B1B95/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
CaO Calcium monoxide rOCa 1.822 2.040 0.218
ZnS Zinc sulfide rSZn 2.046 1.917 -0.129
CuO Copper Monoxide rCuO 1.724 1.616 -0.108
CH3SO2NH2 methanesulfonamide rCN 1.207 1.631 0.424
CuCl Copper monochloride rCuCl 2.051 1.899 -0.152
He2+ helium dimer cation rHeHe 1.081 1.229 0.148
LiK Lithium Potassium rLiK 3.270 3.385 0.115
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
Ne2 Neon dimer rNeNe 3.100 3.316 0.216
Ar2 Argon dimer rArAr 3.758 4.017 0.259
CuF Copper monofluoride rCuF 1.745 1.595 -0.150
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
Be2 Beryllium diatomic rBeBe 2.460 2.654 0.194
CaH Calcium monohydride rCaH 2.003 2.167 0.165
CaCl calcium monochloride rClCa 2.437 2.613 0.176
CaS Calcium sulfide rSCa 2.318 2.525 0.207
AlP Aluminum monophosphide rAlP 2.220 2.067 -0.153
Na2 Sodium diatomic rNaNa 3.079 2.309 -0.770
Mg2 Magnesium diatomic rMgMg 3.891 3.375 -0.515
Al2 Aluminum diatomic rAlAl 2.701 2.459 -0.242
ONNO NO dimer rNN 2.236 1.941 -0.295
CaC Calcium monocarbide rCCa 2.302 2.447 0.146
ZnCN Zinc monocyanide rCZn 1.950 1.830 -0.119
26 molecules.