return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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/6-31G*

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 1.830 0.735
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
Ar2 Argon dimer rArAr 3.758 4.161 0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.417 0.330
C3H3NO Oxazole rCH 1.075 1.402 0.327
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.170
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.170
C5H8O Cyclopentanone rCH 1.095 1.220 0.125
C3H3NO Oxazole rCN 1.395 1.299 -0.096
C2 Carbon diatomic rCC 1.243 1.326 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.070
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.070
B2 Boron diatomic rBB 1.590 1.529 -0.061
LiH Lithium Hydride rLiH 1.595 1.653 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.051
29 molecules.