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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 CCSD(T)/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.418 0.319
CaO Calcium monoxide rOCa 1.822 1.979 0.157
CH3SO2NH2 methanesulfonamide rCN 1.207 1.690 0.483
GaP Gallium monophosphide rPGa 2.450 2.253 -0.197
Ar2 Argon diatomic rArAr 3.758 4.195 0.437
Ar2+ Argon diatomic cation rArAr 2.320 2.526 0.206
CrH Chromium hydride rHCr 1.655 1.784 0.129
CaH Calcium monohydride rCaH 2.003 2.125 0.123
S4 Sulfur tetramer rSS 2.155 2.290 0.135
CaS Calcium sulfide rSCa 2.318 2.528 0.211
Mg2 Magnesium diatomic rMgMg 3.891 2.608 -1.283
Al2 Aluminum diatomic rAlAl 2.701 2.491 -0.210
13 molecules.