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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.773 -0.817
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
Ar2 Argon dimer rArAr 3.758 4.276 0.518
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.412 0.325
C3H3NO Oxazole rCH 1.075 1.390 0.315
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
C5H8O Cyclopentanone rCH 1.095 1.210 0.115
C3H3NO Oxazole rCN 1.395 1.292 -0.104
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
CHCCH2CH3 1-Butyne rCC 1.457 1.534 0.077
Be2 Beryllium diatomic rBeBe 2.460 2.386 -0.074
B2 Boron diatomic rBB 1.590 1.519 -0.071
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.098 0.068
C2 Carbon diatomic rCC 1.243 1.309 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.052
39 molecules.