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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 B3LYP/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.310 -107.190
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.469 1.937
H2SO4 Sulfuric acid rOH 0.970 2.874 1.904
C4H8S Thiophene, tetrahydro- rCC 1.532 3.308 1.776
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.511 1.396
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.429 1.312
Ar2 Argon dimer rArAr 3.758 4.922 1.164
H2ONH3 Water Ammonia Dimer rNH 2.983 1.970 -1.013
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C4H8S Thiophene, tetrahydro- rCH 1.117 1.842 0.725
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
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.474 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Al2 Aluminum diatomic rAlAl 2.701 3.050 0.349
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
GaP Gallium monophosphide rPGa 2.450 2.104 -0.346
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.411 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C3H3NO Oxazole rCH 1.075 1.389 0.314
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
ONNO NO dimer rNN 2.236 1.968 -0.268
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.294 0.254
C2H6O2S Dimethyl sulfone rSO 1.431 1.635 0.204
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
Al2 Aluminum diatomic rAlAl 2.701 2.507 -0.194
Al2 Aluminum diatomic rAlAl 2.701 2.507 -0.194
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
Si2 Silicon diatomic rSiSi 2.246 2.065 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.545 -0.157
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
GaP Gallium monophosphide rPGa 2.110 2.263 0.153
GaP Gallium monophosphide rPGa 2.110 2.263 0.153
GaP Gallium monophosphide rPGa 2.110 2.263 0.153
GaP Gallium monophosphide rPGa 2.110 2.263 0.153
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
GaP Gallium monophosphide rPGa 2.250 2.104 -0.146
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
GaP Gallium monophosphide rPGa 2.240 2.104 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
C3H3NO Oxazole rCN 1.395 1.289 -0.107
C12H8 biphenylene rCC 1.524 1.418 -0.106
AlN Aluminum nitride rNAl 1.786 1.681 -0.105
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.430 0.102
SiP Silicon monophosphide rSiP 2.078 1.989 -0.089
S8 Octasulfur rSS 2.059 1.974 -0.085
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
ClFO3 Perchloryl fluoride rFCl 1.598 1.675 0.077
BC boron monocarbide rBC 1.491 1.414 -0.077
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.417 -0.076
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
C12H8 biphenylene rCC 1.432 1.506 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
CO Carbon monoxide rCO 1.128 1.202 0.074
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.097 0.067
ClOOCl Dichlorine dioxide rOO 1.426 1.360 -0.066
Ne2+ Neon dimer cation rNeNe 1.765 1.828 0.063
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.840 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
C2 Carbon diatomic rCC 1.243 1.301 0.059
C2 Carbon diatomic rCC 1.243 1.301 0.059
ClNO2 Nitryl chloride rNCl 1.840 1.899 0.059
C4H10O Ethoxy ethane rCO 1.411 1.469 0.058
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
ClS2 Sulfur chloride rSCl 2.071 2.128 0.057
ClOOCl Dichlorine dioxide rOCl 1.704 1.761 0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
LiCl- lithium chloride anion rLiCl 2.180 2.125 -0.055
GaAs Gallium arsenide rGaAs 2.530 2.583 0.053
SOCl2 thionyl chloride rSCl 2.076 2.129 0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.029 -0.052
S2Cl2 Disulfur dichloride rSCl 2.057 2.109 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.040 -0.051
C2Cl4 Tetrachloroethylene rCC 1.354 1.404 0.050
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.653 0.050
C5H10 2-Pentene, (E)- rCC 1.576 1.526 -0.050
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
145 molecules.