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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)=FULL/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.582 0.375
HNCS Isothiocyanic acid rCS 1.567 1.215 -0.351
CH3SO2NH2 methanesulfonamide rCN 1.207 1.688 0.481
HCl+ hydrogen chloride cation rHCl 1.315 1.418 0.104
H2SO4 Sulfuric acid rOH 0.970 2.856 1.886
KH Potassium hydride rKH 2.243 2.347 0.105
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
Ne2 Neon dimer rNeNe 3.100 2.592 -0.508
ClOOCl Dichlorine dioxide rOCl 1.704 1.877 0.173
Ar2 Argon dimer rArAr 3.758 4.161 0.403
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.267 0.227
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
CrH Chromium hydride rHCr 1.655 1.806 0.151
Be2 Beryllium diatomic rBeBe 2.460 2.607 0.147
CaH Calcium monohydride rCaH 2.003 2.154 0.152
CaS Calcium sulfide rSCa 2.318 2.528 0.210
AlP Aluminum monophosphide rAlP 2.220 2.100 -0.120
K2 Potassium dimer rKK 3.905 4.111 0.206
Mg2 Magnesium diatomic rMgMg 3.891 4.657 0.766
ONNO NO dimer rNN 2.236 2.340 0.104
22 molecules.