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 TPSSh/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.766 -0.823
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
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 1.538 0.447
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
Mg2 Magnesium diatomic rMgMg 3.891 3.551 -0.339
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
Ar2 Argon dimer rArAr 3.758 4.080 0.322
C3H3NO Oxazole rCH 1.075 1.389 0.314
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.285 0.245
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.157
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
C3H3NO Oxazole rCN 1.395 1.291 -0.104
Ne2+ Neon dimer cation rNeNe 1.765 1.849 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
C2 Carbon diatomic rCC 1.243 1.308 0.065
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.647 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.057
BN boron nitride rBN 1.325 1.270 -0.055
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
37 molecules.