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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 B2PLYP/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
CFCl chlorofluoromethylene rCCl 1.714 1.822 0.108
HNCS Isothiocyanic acid rCN 1.207 1.588 0.381
HNCS Isothiocyanic acid rCS 1.567 1.195 -0.371
CH3SO2NH2 methanesulfonamide rCN 1.207 1.648 0.442
O2+ diatomic oxygen cation rOO 1.116 1.286 0.170
O2 Oxygen diatomic rOO 1.208 1.332 0.125
He2+ helium dimer cation rHeHe 1.081 1.195 0.114
CaBr Calcium monobromide rCaBr 2.594 2.701 0.107
O3 Ozone rOO 1.278 1.410 0.132
GaP Gallium monophosphide rPGa 2.450 2.253 -0.197
NCl nitrogen monochloride rNCl 1.611 1.713 0.102
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
Be2 Beryllium diatomic rBeBe 2.460 3.163 0.703
CaS Calcium sulfide rSCa 2.318 2.556 0.238
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
Na2 Sodium diatomic rNaNa 3.079 2.321 -0.758
CaC Calcium monocarbide rCCa 2.302 2.457 0.155
ZnCN Zinc monocyanide rCZn 1.950 1.845 -0.104
21 molecules.