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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 MP2=FULL/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rCH 1.097 3.651 2.554
C2H4O3 trioxolane124 rCN 1.303 2.190 0.887
CaO Calcium monoxide rOCa 1.822 2.042 0.220
CuO Copper Monoxide rCuO 1.724 1.599 -0.126
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.471
CaBr Calcium monobromide rCaBr 2.594 2.708 0.114
LiK Lithium Potassium rLiK 3.270 3.390 0.120
FO Oxygen monofluoride rFO 1.354 1.506 0.152
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
Ne2 Neon diatomic rNeNe 3.100 2.589 -0.511
Cu2 Copper diatomic rCuCu 2.220 2.017 -0.203
Ar2 Argon diatomic rArAr 3.758 4.146 0.388
Ar2+ Argon diatomic cation rArAr 2.320 2.518 0.198
CuF Copper monofluoride rCuF 1.745 1.638 -0.107
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
HSSSH trisulfane rHS 1.344 2.067 0.724
CrH Chromium hydride rHCr 1.655 1.763 0.108
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
Be2 Beryllium diatomic rBeBe 2.460 3.902 1.442
CaH Calcium monohydride rCaH 2.003 2.112 0.109
FO2 Dioxygen monofluoride radical rFO 1.649 1.383 -0.266
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CaS Calcium sulfide rSCa 2.318 2.515 0.197
AlP Aluminum monophosphide rAlP 2.400 2.197 -0.203
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
K2 Potassium diatomic rKK 3.905 4.066 0.161
Mg2 Magnesium diatomic rMgMg 3.891 4.390 0.500
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
CaC Calcium monocarbide rCCa 2.302 2.409 0.108
30 molecules.