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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 HSEh1PBE/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.763 -0.827
Na2 Sodium diatomic rNaNa 3.079 2.310 -0.769
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
Mg2 Magnesium diatomic rMgMg 3.891 3.338 -0.552
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
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 1.531 0.442
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.444 0.357
C3H3NO Oxazole rCH 1.075 1.413 0.338
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.530 0.305
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
CaH Calcium monohydride rHCa 2.003 2.170 0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.155
K2 Potassium dimer rKK 3.905 4.045 0.140
LiK Lithium Potassium rLiK 3.270 3.409 0.139
C5H8O Cyclopentanone rCH 1.095 1.225 0.130
Be2 Beryllium diatomic rBeBe 2.460 2.572 0.112
CO Carbon monoxide rCO 1.128 1.235 0.107
NaF sodium fluoride rNaF 1.926 1.823 -0.103
Ar2 Argon dimer rArAr 3.758 3.657 -0.101
CH3CH2O Ethoxy radical rCC 1.521 1.425 -0.096
C12H8 biphenylene rCC 1.524 1.430 -0.094
C3H3NO Oxazole rCN 1.395 1.305 -0.091
C12H8 biphenylene rCC 1.432 1.523 0.091
O2 Oxygen diatomic rOO 1.208 1.294 0.087
CHCCH2CH3 1-Butyne rCC 1.457 1.543 0.086
Li2 Lithium diatomic rLiLi 2.673 2.758 0.085
O2 Oxygen diatomic rOO 1.208 1.290 0.082
HO2 Hydroperoxy radical rOO 1.331 1.412 0.081
C2 Carbon diatomic rCC 1.243 1.322 0.079
CH3OCl methyl hypochlorite rCO 1.389 1.468 0.079
CH3OCl methyl hypochlorite rOCl 1.674 1.747 0.073
O2+ diatomic oxygen cation rOO 1.116 1.184 0.068
FO Oxygen monofluoride rFO 1.354 1.421 0.067
B2 Boron diatomic rBB 1.590 1.655 0.065
BrO Bromine monoxide rOBr 1.718 1.783 0.065
H2O3 Hydrogen trioxide rOO 1.428 1.490 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.659 0.062
MgF2 Magnesium fluoride rFMg 1.770 1.710 -0.060
B2 Boron diatomic rBB 1.590 1.532 -0.058
CH2NOH formaldoxime rN-O 1.408 1.464 0.056
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.476 0.055
LiCl lithium chloride rLiCl 2.021 2.074 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
LiS Lithium monosulfide rLiS 2.150 2.203 0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
66 molecules.