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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 PBE1PBE/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.759 -0.830
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.528 0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.489 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.400 0.313
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
Mg2 Magnesium diatomic rMgMg 3.891 3.585 -0.305
C4H8O2 Ethyl acetate rCO 1.203 1.498 0.295
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
Ar2 Argon dimer rArAr 3.758 4.021 0.263
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.728 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.728 0.131
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C5H8O Cyclopentanone rCH 1.095 1.202 0.107
B2 Boron diatomic rBB 1.590 1.518 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.527 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
BN boron nitride rBN 1.325 1.263 -0.062
C2 Carbon diatomic rCC 1.243 1.302 0.059
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
B2 Boron diatomic rBB 1.590 1.641 0.051
36 molecules.