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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 B3LYPultrafine/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 9.852 5.962
Ar2 Argon dimer rArAr 3.758 6.187 2.429
VO Vanadium monoxide rVO 1.589 0.769 -0.820
CH3CH2SH ethanethiol rCH 1.095 1.847 0.752
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
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 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.412 0.325
CH3CH2SH ethanethiol rCC 1.528 1.847 0.319
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.521 0.296
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.298 0.258
ClF3 Chlorine trifluoride rFCl 1.597 1.781 0.184
ClF3 Chlorine trifluoride rFCl 1.597 1.781 0.184
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.096 -0.144
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
C3H3NO Oxazole rCN 1.395 1.289 -0.106
Ne2+ Neon dimer cation rNeNe 1.765 1.867 0.102
Be2 Beryllium diatomic rBeBe 2.460 2.363 -0.097
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.116 0.086
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
B2 Boron diatomic rBB 1.590 1.518 -0.072
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
GaAs Gallium arsenide rGaAs 2.530 2.593 0.063
SCl2 Sulfur dichloride rSCl 2.014 2.075 0.061
BN boron nitride rBN 1.325 1.265 -0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.059
C2 Carbon diatomic rCC 1.243 1.301 0.059
SCl sulfur monochloride rSCl 1.975 2.033 0.058
SCl sulfur monochloride rSCl 1.975 2.033 0.058
GaAs Gallium arsenide rGaAs 2.530 2.585 0.055
48 molecules.