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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=FULL/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 1.832 0.737
Ar2 Argon dimer rArAr 3.758 4.336 0.578
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
ClF3 Chlorine trifluoride rFCl 1.597 1.792 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.792 0.196
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
C5H8O Cyclopentanone rCH 1.095 1.208 0.113
C3H3NO Oxazole rCN 1.395 1.293 -0.102
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.096
ClF3 Chlorine trifluoride rFCl 1.697 1.792 0.096
Be2 Beryllium diatomic rBeBe 2.460 2.546 0.086
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
C2 Carbon diatomic rCC 1.243 1.315 0.072
B2 Boron diatomic rBB 1.590 1.521 -0.069
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.096 0.066
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 1.757 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.061
Cl2 Chlorine diatomic rClCl 1.988 2.044 0.056
SCl sulfur monochloride rSCl 1.975 2.025 0.050
40 molecules.