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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/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.762 -0.827
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
Ar2 Argon dimer rArAr 3.758 4.340 0.582
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
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 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.410 0.323
C3H3NO Oxazole rCH 1.075 1.390 0.315
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.196
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
C3H3NO Oxazole rCN 1.395 1.293 -0.102
ClF3 Chlorine trifluoride rFCl 1.697 1.793 0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.793 0.096
Be2 Beryllium diatomic rBeBe 2.460 2.549 0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
B2 Boron diatomic rBB 1.590 1.521 -0.069
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.096 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
OClO Chlorine dioxide rClO 1.470 1.528 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.044 0.056
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
SCl sulfur monochloride rSCl 1.975 2.025 0.050
42 molecules.