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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 SVWN/6-31G(2df,p)

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 1.808 0.713
Mg2 Magnesium diatomic rMgMg 3.891 3.355 -0.535
C3H6O 2-Propen-1-ol rOH 0.960 1.480 0.520
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.520 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH3CH2SH ethanethiol rCH 1.089 1.505 0.416
CH3CH2SH ethanethiol rCH 1.092 1.505 0.413
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.501 0.409
Ar2 Argon dimer rArAr 3.758 3.363 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.104 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.478 0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
CH3CH2SH ethanethiol rCS 1.820 1.505 -0.315
C3H3NO Oxazole rCH 1.075 1.377 0.302
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.386 0.299
C4H8O2 Ethyl acetate rCO 1.203 1.489 0.286
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
CH3CH2SH ethanethiol rCC 1.528 1.808 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.248 0.208
NaK Sodium Potassium rNaK 3.589 3.386 -0.203
Na2 Sodium diatomic rNaNa 3.079 2.899 -0.180
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.065 -0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.723 0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.723 0.126
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
C12H8 biphenylene rCC 1.524 1.417 -0.107
C3H3NO Oxazole rCN 1.395 1.291 -0.105
GaAs Gallium arsenide rGaAs 2.530 2.434 -0.096
GaAs Gallium arsenide rGaAs 2.530 2.435 -0.095
GaCl3 Gallium trichloride rClGa 2.180 2.089 -0.091
K2 Potassium dimer rKK 3.905 3.824 -0.081
CO Carbon monoxide rCO 1.128 1.208 0.080
As4 Arsenic tetramer rAsAs 2.435 2.358 -0.077
CaH Calcium monohydride rHCa 2.003 2.079 0.077
TiCl Titanium Monochloride rClTi 2.265 2.188 -0.077
Be2 Beryllium diatomic rBeBe 2.460 2.388 -0.072
C2 Carbon diatomic rCC 1.243 1.311 0.068
B2 Boron diatomic rBB 1.590 1.526 -0.064
CHCCH2CH3 1-Butyne rCC 1.457 1.520 0.063
ScF Scandium monofluoride rFSc 1.788 1.727 -0.060
C12H8 biphenylene rCC 1.432 1.490 0.058
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
NaF sodium fluoride rNaF 1.926 1.869 -0.057
C4F6 perfluorobutadiene rCC 1.488 1.431 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
GaO Gallium monoxide rOGa 1.743 1.688 -0.055
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C3H5 Allyl radical rCC 1.428 1.376 -0.052
H2O2 Hydrogen peroxide rOO 1.475 1.424 -0.051
55 molecules.