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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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 5.765 2.007
VO Vanadium monoxide rVO 1.589 0.760 -0.829
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
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
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
ClF3 Chlorine trifluoride rFCl 1.597 1.786 0.189
ClF3 Chlorine trifluoride rFCl 1.597 1.786 0.189
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
C3H3NO Oxazole rCN 1.395 1.290 -0.105
Ne2+ Neon dimer cation rNeNe 1.765 1.855 0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.786 0.089
ClF3 Chlorine trifluoride rFCl 1.697 1.786 0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
B2 Boron diatomic rBB 1.590 1.518 -0.072
ICl Iodine monochloride rClI 2.321 2.391 0.070
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.056 0.068
IF Iodine monofluoride rFI 1.910 1.974 0.064
C2 Carbon diatomic rCC 1.243 1.306 0.063
IBr Iodine monobromide rBrI 2.469 2.532 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
BN boron nitride rBN 1.325 1.264 -0.061
GaAs Gallium arsenide rGaAs 2.530 2.591 0.061
SCl sulfur monochloride rSCl 1.975 2.035 0.060
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
39 molecules.