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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 PBEPBEultrafine/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.764 -0.826
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
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 1.100 -0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.497 0.386
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
C3H3NO Oxazole rCH 1.075 1.393 0.317
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.528 0.303
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
Ar2 Argon dimer rArAr 3.758 3.978 0.220
ClF3 Chlorine trifluoride rFCl 1.597 1.807 0.210
ClF3 Chlorine trifluoride rFCl 1.597 1.807 0.210
Ne2+ Neon dimer cation rNeNe 1.765 1.936 0.171
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
ClF3 Chlorine trifluoride rFCl 1.697 1.807 0.110
ClF3 Chlorine trifluoride rFCl 1.697 1.807 0.110
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
C3H3NO Oxazole rCN 1.395 1.300 -0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
IF Iodine monofluoride rFI 1.910 1.987 0.078
C2 Carbon diatomic rCC 1.243 1.317 0.075
Cl2 Chlorine diatomic rClCl 1.988 2.056 0.068
ICl Iodine monochloride rClI 2.321 2.388 0.067
GaAs Gallium arsenide rGaAs 2.530 2.589 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
IBr Iodine monobromide rBrI 2.469 2.526 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
B2 Boron diatomic rBB 1.590 1.645 0.055
SiF3 Silicon trifluoride radical rFSi 1.565 1.618 0.053
AsF Arsenic monofluoride rFAs 1.736 1.789 0.053
SF Monosulfur monofluoride rSF 1.599 1.651 0.052
42 molecules.