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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**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.753 -0.836
CH3CH2SH ethanethiol rCH 1.095 1.816 0.721
C3H6O 2-Propen-1-ol rOH 0.960 1.482 0.522
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.521 0.430
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 1.502 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.480 0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
Ar2 Argon dimer rArAr 3.758 3.402 -0.356
CH3CH2SH ethanethiol rCS 1.820 1.505 -0.315
C3H3NO Oxazole rCH 1.075 1.379 0.304
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.391 0.304
CH3CH2SH ethanethiol rCC 1.528 1.816 0.288
C4H8O2 Ethyl acetate rCO 1.203 1.490 0.287
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
NaK Sodium Potassium rNaK 3.589 3.405 -0.184
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
CaH Calcium monohydride rHCa 2.003 2.115 0.113
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
C12H8 biphenylene rCC 1.524 1.419 -0.105
C3H3NO Oxazole rCN 1.395 1.293 -0.103
CO Carbon monoxide rCO 1.128 1.215 0.086
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.082
K2 Potassium dimer rKK 3.905 3.830 -0.075
C2 Carbon diatomic rCC 1.243 1.313 0.070
CHCCH2CH3 1-Butyne rCC 1.457 1.520 0.063
TiCl Titanium Monochloride rClTi 2.265 2.203 -0.062
GaAs Gallium arsenide rGaAs 2.530 2.469 -0.061
GaAs Gallium arsenide rGaAs 2.530 2.469 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
C12H8 biphenylene rCC 1.432 1.493 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Be2 Beryllium diatomic rBeBe 2.460 2.400 -0.060
ScF Scandium monofluoride rFSc 1.788 1.729 -0.059
NaF sodium fluoride rNaF 1.926 1.868 -0.058
GaO Gallium monoxide rOGa 1.743 1.687 -0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
BN boron nitride rBN 1.325 1.273 -0.052
53 molecules.