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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 B3PW91/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 5.090 1.332
C5H10S 2H-Thiopyran, tetrahydro- rCC 1.528 2.753 1.225
HBO Boron hydride oxide rBO 1.200 2.380 1.180
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 2.797 0.986
VO Vanadium monoxide rVO 1.589 0.757 -0.832
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.094 -0.446
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
C4H6O2 2,3-Butanedione rCH 1.114 1.547 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.497 0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
Al2 Aluminum diatomic rAlAl 2.701 3.038 0.337
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
C3H3NO Oxazole rCH 1.075 1.386 0.311
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
Mg2 Magnesium diatomic rMgMg 3.891 3.604 -0.287
Mg2 Magnesium diatomic rMgMg 3.891 3.604 -0.287
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.519 -0.277
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.212
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.212
Cu2 Copper dimer rCuCu 2.220 2.020 -0.199
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.746 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.746 0.149
He2+ helium dimer cation rHeHe 1.081 1.220 0.139
LiK Lithium Potassium rLiK 3.270 3.404 0.134
CaCl calcium monochloride rClCa 2.437 2.559 0.122
K2 Potassium dimer rKK 3.905 4.023 0.118
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 1.210 0.115
AlN Aluminum nitride rNAl 1.786 1.679 -0.107
C3H3NO Oxazole rCN 1.395 1.292 -0.103
C12H8 biphenylene rCC 1.524 1.421 -0.103
CuO Copper Monoxide rCuO 1.724 1.630 -0.094
SiP Silicon monophosphide rSiP 2.078 1.986 -0.091
FO2 Dioxygen monofluoride rFO 1.649 1.559 -0.090
CaOH Calcium monohydroxide rOCa 1.976 2.065 0.089
Li2 Lithium diatomic rLiLi 2.673 2.761 0.088
Li2 Lithium diatomic rLiLi 2.673 2.761 0.088
Si2 Silicon diatomic rSiSi 2.246 2.161 -0.085
CO Carbon monoxide rCO 1.128 1.210 0.082
LiO lithium oxide rLiO 1.688 1.608 -0.080
LiO lithium oxide rLiO 1.688 1.608 -0.080
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
C12H8 biphenylene rCC 1.432 1.504 0.072
BC boron monocarbide rBC 1.491 1.421 -0.070
C2 Carbon diatomic rCC 1.243 1.311 0.068
C2 Carbon diatomic rCC 1.243 1.311 0.068
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
CaF Calcium monofluoride rFCa 1.967 2.032 0.065
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
KCl Potassium Chloride rKCl 2.667 2.724 0.057
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
B2 Boron diatomic rBB 1.590 1.644 0.054
Ne2+ Neon dimer cation rNeNe 1.765 1.818 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.348 -0.052
Be2 Beryllium diatomic rBeBe 2.460 2.512 0.052
HClO4 perchloric acid rOCl 1.404 1.456 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
BrF5 bromine pentafluoride rFBr 1.689 1.740 0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
98 molecules.