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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/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
HNCS Isothiocyanic acid rCN 1.207 1.582 0.375
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.681 0.474
CuCl Copper monochloride rCuCl 2.051 2.183 0.132
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
N2O3 Dinitrogen trioxide rNN 1.864 1.761 -0.103
LiK Lithium Potassium rLiK 3.270 3.371 0.101
GaP Gallium monophosphide rPGa 2.450 2.257 -0.193
Ne2 Neon dimer rNeNe 3.100 2.599 -0.501
Ar2 Argon dimer rArAr 3.758 4.215 0.457
CuH Copper monohydride rCuH 1.463 1.654 0.191
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CrH Chromium hydride rHCr 1.655 1.783 0.128
Be2 Beryllium diatomic rBeBe 2.460 4.644 2.184
CaH Calcium monohydride rCaH 2.003 2.124 0.121
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CaS Calcium sulfide rSCa 2.318 2.523 0.205
AlP Aluminum monophosphide rAlP 2.220 2.112 -0.108
K2 Potassium dimer rKK 3.905 4.096 0.191
Mg2 Magnesium diatomic rMgMg 3.891 5.353 1.463
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
CaC Calcium monocarbide rCCa 2.302 2.415 0.113
25 molecules.