return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 B1B95/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
CaO Calcium monoxide rOCa 1.822 2.019 0.197
HNCS Isothiocyanic acid rCN 1.207 1.572 0.365
HNCS Isothiocyanic acid rCS 1.567 1.203 -0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.677 0.470
GaP Gallium monophosphide rPGa 2.450 2.215 -0.235
Ne2 Neon dimer rNeNe 3.100 2.994 -0.106
Ar2 Argon dimer rArAr 3.758 4.032 0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
B2 Boron diatomic rBB 1.590 1.469 -0.121
CaH Calcium monohydride rCaH 2.003 2.113 0.111
CaCl calcium monochloride rClCa 2.437 2.553 0.117
CaS Calcium sulfide rSCa 2.318 2.465 0.147
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
Mg2 Magnesium diatomic rMgMg 3.891 3.667 -0.224
Al2 Aluminum diatomic rAlAl 2.701 2.480 -0.221
ONNO NO dimer rNN 2.236 1.953 -0.283
CaC Calcium monocarbide rCCa 2.302 2.411 0.109
21 molecules.