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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.754 -0.836
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.492 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
Mg2 Magnesium diatomic rMgMg 3.891 3.562 -0.329
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.396 0.309
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
Ar2 Argon dimer rArAr 3.758 3.885 0.127
ClF3 Chlorine trifluoride rFCl 1.597 1.720 0.123
ClF3 Chlorine trifluoride rFCl 1.597 1.720 0.123
C3H3NO Oxazole rCN 1.395 1.288 -0.107
K2 Potassium dimer rKK 3.905 4.012 0.107
C12H8 biphenylene rCC 1.524 1.418 -0.106
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
CaH Calcium monohydride rHCa 2.003 2.085 0.082
Li2 Lithium diatomic rLiLi 2.673 2.747 0.074
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
As4 Arsenic tetramer rAsAs 2.435 2.366 -0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
GaAs Gallium arsenide rGaAs 2.530 2.462 -0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
C2 Carbon diatomic rCC 1.243 1.308 0.065
GaAs Gallium arsenide rGaAs 2.530 2.468 -0.062
BN boron nitride rBN 1.325 1.266 -0.059
B2 Boron diatomic rBB 1.590 1.643 0.053
H2O2 Hydrogen peroxide rOO 1.475 1.423 -0.052
45 molecules.