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 B2PLYP=FULL/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.759 -0.831
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
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 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.496 0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
C3H3NO Oxazole rCH 1.075 1.388 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.518 0.293
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.742 0.145
ClF3 Chlorine trifluoride rFCl 1.597 1.742 0.145
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
Ar2 Argon dimer rArAr 3.758 3.864 0.106
C3H3NO Oxazole rCN 1.395 1.293 -0.102
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
GaAs Gallium arsenide rGaAs 2.530 2.458 -0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
B2 Boron diatomic rBB 1.590 1.519 -0.071
Na2 Sodium diatomic rNaNa 3.079 3.010 -0.069
GaAs Gallium arsenide rGaAs 2.530 2.464 -0.066
Be2 Beryllium diatomic rBeBe 2.460 2.516 0.056
34 molecules.