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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 B3LYP/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
H2ONH3 Water Ammonia Dimer rNH 2.983 1.970 -1.013
C2H6O2S Dimethyl sulfone rSO 1.431 1.635 0.204
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.469 1.937
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.511 1.396
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.176 0.684
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.474 0.426
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.429 1.312
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C4H8S Thiophene, tetrahydro- rCC 1.532 3.308 1.776
C4H8S Thiophene, tetrahydro- rCH 1.117 1.842 0.725
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.430 0.102
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
HNCS Isothiocyanic acid rCS 1.567 1.200 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
CH3SO2NH2 methanesulfonamide rCN 1.207 1.683 0.477
H2SO4 Sulfuric acid rOH 0.970 2.874 1.904
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
Ar2 Argon dimer rArAr 3.758 4.922 1.164
B2Cl4 Diboron tetrachloride rBB 1.702 1.545 -0.157
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.294 0.254
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
Al2 Aluminum diatomic rAlAl 2.701 2.507 -0.194
ONNO NO dimer rNN 2.236 1.968 -0.268
31 molecules.