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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 QCISD(T)=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.772 -0.817
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
C3H6O 2-Propen-1-ol rOH 0.960 1.511 0.551
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3CH2SH ethanethiol rCH 1.089 1.531 0.442
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.103 -0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.511 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.104 -0.392
Ar2 Argon dimer rArAr 3.758 4.131 0.373
C3H3NO Oxazole rCH 1.075 1.406 0.331
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
C4H8O2 Ethyl acetate rCO 1.203 1.515 0.312
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.213
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.213
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
ClF3 Chlorine trifluoride rFCl 1.697 1.810 0.113
ClF3 Chlorine trifluoride rFCl 1.697 1.810 0.113
C2 Carbon diatomic rCC 1.243 1.341 0.098
C3H3NO Oxazole rCN 1.395 1.306 -0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
B2 Boron diatomic rBB 1.590 1.660 0.070
SiF3 Silicon trifluoride radical rFSi 1.565 1.635 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.054 0.066
SCl sulfur monochloride rSCl 1.975 2.039 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
LiCl lithium chloride rLiCl 2.021 2.081 0.061
SF Monosulfur monofluoride rSF 1.599 1.659 0.059
LiS Lithium monosulfide rLiS 2.150 2.206 0.056
HCNO fulminic acid rHC 1.027 1.081 0.054
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
38 molecules.