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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.769 -0.821
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
Ar2 Argon dimer rArAr 3.758 4.247 0.489
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
C3H3NO Oxazole rCH 1.075 1.393 0.318
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.523 0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
C5H8O Cyclopentanone rCH 1.095 1.219 0.124
C3H3NO Oxazole rCN 1.395 1.298 -0.098
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
Be2 Beryllium diatomic rBeBe 2.460 2.538 0.078
C2 Carbon diatomic rCC 1.243 1.312 0.069
B2 Boron diatomic rBB 1.590 1.525 -0.065
OClO Chlorine dioxide rClO 1.470 1.532 0.062
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.085 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
MgOH magnesium hydroxide rMgO 1.767 1.818 0.051
40 molecules.