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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.762 -0.828
CH3CH2SH ethanethiol rCH 1.095 1.841 0.746
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.542 0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
Be2 Beryllium diatomic rBeBe 2.460 2.031 -0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
Mg2 Magnesium diatomic rMgMg 3.891 3.554 -0.336
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
C3H3NO Oxazole rCH 1.075 1.391 0.316
CH3CH2SH ethanethiol rCC 1.528 1.841 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
Ar2 Argon dimer rArAr 3.758 4.011 0.253
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.285 0.245
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
C5H8O Cyclopentanone rCH 1.095 1.215 0.120
CaH Calcium monohydride rHCa 2.003 2.115 0.113
C3H3NO Oxazole rCN 1.395 1.297 -0.098
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
C2 Carbon diatomic rCC 1.243 1.316 0.073
Ne2+ Neon dimer cation rNeNe 1.765 1.834 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
B2 Boron diatomic rBB 1.590 1.650 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
B2 Boron diatomic rBB 1.590 1.534 -0.056
40 molecules.