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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 M06-2X/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.751 -0.838
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Ne2 Neon dimer rNeNe 3.100 2.693 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
Ar2 Argon dimer rArAr 3.758 4.096 0.338
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
C3H3NO Oxazole rCH 1.075 1.387 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Be2 Beryllium diatomic rBeBe 2.460 2.747 0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.263 0.223
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
CH3CH2O Ethoxy radical rCC 1.521 1.370 -0.151
ClF3 Chlorine trifluoride rFCl 1.597 1.743 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.743 0.147
Na2 Sodium diatomic rNaNa 3.079 2.952 -0.127
C3H3NO Oxazole rCN 1.395 1.285 -0.111
C12H8 biphenylene rCC 1.524 1.417 -0.107
Mg2 Magnesium diatomic rMgMg 3.891 3.785 -0.105
C5H8O Cyclopentanone rCH 1.095 1.199 0.104
K2 Potassium dimer rKK 3.905 3.817 -0.088
C12H8 biphenylene rCC 1.432 1.508 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
BN boron nitride rBN 1.325 1.256 -0.069
CO Carbon monoxide rCO 1.128 1.195 0.067
B2 Boron diatomic rBB 1.590 1.651 0.061
ScH Scandium monohydride rHSc 1.775 1.715 -0.061
C2 Carbon diatomic rCC 1.243 1.303 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
H2O2 Hydrogen peroxide rOO 1.475 1.424 -0.051
47 molecules.