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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 PBE1PBE/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rHO 0.980 3.223 2.243
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.466 1.934
C4H8S Thiophene, tetrahydro- rCC 1.532 3.295 1.763
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.502 1.387
C3H8O2 Propylene glycol rCO 1.420 2.724 1.304
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
Li2 Lithium diatomic rLiLi 2.673 3.809 1.136
C3H8O2 Propylene glycol rCC 1.540 2.665 1.125
H2ONH3 Water Ammonia Dimer rNH 2.983 1.911 -1.072
VO Vanadium monoxide rVO 1.589 0.755 -0.834
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C4H8S Thiophene, tetrahydro- rCH 1.117 1.834 0.717
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.176 0.684
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
C3H8O2 Propylene glycol rOH 1.000 1.514 0.514
ONNO NO dimer rNN 2.236 1.778 -0.458
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
Al2 Aluminum diatomic rAlAl 2.701 2.362 -0.339
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.328
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.314
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.384 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
HClO4 perchloric acid rOCl 1.414 1.672 0.258
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.276 0.236
HClO4 perchloric acid rOCl 1.641 1.439 -0.202
Cu2 Copper dimer rCuCu 2.220 2.023 -0.196
Si2 Silicon diatomic rSiSi 2.246 2.053 -0.193
Ar2 Argon dimer rArAr 3.758 3.929 0.171
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
He2+ helium dimer cation rHeHe 1.081 1.209 0.128
C3H8O2 Propylene glycol rCH 1.095 0.970 -0.125
CaCl calcium monochloride rClCa 2.437 2.554 0.117
CaH Calcium monohydride rHCa 2.003 2.118 0.115
CaH Calcium monohydride rHCa 2.003 2.118 0.115
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
CH3COCH3 Acetone rCO 1.215 1.325 0.110
AlN Aluminum nitride rNAl 1.786 1.678 -0.109
FO2 Dioxygen monofluoride rFO 1.649 1.541 -0.108
K2 Potassium dimer rKK 3.905 4.013 0.108
C3H3NO Oxazole rCN 1.395 1.290 -0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
P2+ phosphorus dimer cation rPP 1.986 1.886 -0.100
CuO Copper Monoxide rCuO 1.724 1.630 -0.094
ClOOCl Dichlorine dioxide rOO 1.426 1.333 -0.093
Si2 Silicon diatomic rSiSi 2.246 2.156 -0.090
CaOH Calcium monohydroxide rOCa 1.976 2.060 0.084
CuF Copper monofluoride rCuF 1.745 1.664 -0.081
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
N2O3 Dinitrogen trioxide rNN 1.864 1.791 -0.073
BC boron monocarbide rBC 1.491 1.420 -0.071
C12H8 biphenylene rCC 1.432 1.502 0.070
C2 Carbon diatomic rCC 1.243 1.309 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CaF Calcium monofluoride rFCa 1.967 2.028 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
Be2 Beryllium diatomic rBeBe 2.460 2.520 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.189 0.059
ClOOCl Dichlorine dioxide rOCl 1.704 1.763 0.058
BN boron nitride rBN 1.325 1.269 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
FNO Nitrosyl fluoride rNF 1.512 1.457 -0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.346 -0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
CuCl Copper monochloride rCuCl 2.051 1.999 -0.052
ClFO3 Perchloryl fluoride rFCl 1.598 1.650 0.052
N2O4 Dinitrogen tetroxide rNN 1.782 1.731 -0.051
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
106 molecules.