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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 MP2/6-31G(2df,p)

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
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C3H6O 2-Propen-1-ol rOH 0.960 4.061 3.101
C3H6O 2-Propen-1-ol rCH 1.092 3.471 2.379
C3H6O 2-Propen-1-ol rCH 1.091 2.751 1.660
C3H6O 2-Propen-1-ol rCH 1.078 2.495 1.417
C3H6O 2-Propen-1-ol rCH 1.102 2.346 1.244
C3H6O 2-Propen-1-ol rCH 1.096 2.092 0.996
C3H6O 2-Propen-1-ol rCO 1.428 2.081 0.653
C3H6O 2-Propen-1-ol rCC 1.337 1.929 0.592
C3H6O 2-Propen-1-ol rCC 1.502 0.960 -0.542
CaO Calcium monoxide rOCa 1.822 2.111 0.289
CuO Copper Monoxide rCuO 1.724 1.589 -0.136
HNCS Isothiocyanic acid rCN 1.207 1.571 0.364
HNCS Isothiocyanic acid rCS 1.567 1.208 -0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.455
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
NaK Sodium Potassium rNaK 3.589 3.444 -0.145
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
Ne2 Neon dimer rNeNe 3.100 2.531 -0.569
Cu2 Copper dimer rCuCu 2.220 2.016 -0.204
CuF Copper monofluoride rCuF 1.745 1.639 -0.106
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
CrH Chromium hydride rHCr 1.655 1.775 0.120
Li2 Lithium diatomic rLiLi 2.673 2.780 0.107
Be2 Beryllium diatomic rBeBe 2.460 2.705 0.245
CaS Calcium sulfide rSCa 2.318 2.457 0.139
AlP Aluminum monophosphide rAlP 2.220 2.054 -0.166
Mg2 Magnesium diatomic rMgMg 3.891 2.558 -1.332
Al2 Aluminum diatomic rAlAl 2.701 2.271 -0.430
32 molecules.