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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.310 -107.190
HClO4 perchloric acid rHO 0.980 3.161 2.181
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.455 1.923
C4H8S Thiophene, tetrahydro- rCC 1.532 3.287 1.755
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.496 1.381
C3H8O2 Propylene glycol rCO 1.420 2.722 1.302
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.413 1.296
C3H8O2 Propylene glycol rCC 1.540 2.650 1.110
H2ONH3 Water Ammonia Dimer rNH 2.983 1.909 -1.074
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.167 0.721
C4H8S Thiophene, tetrahydro- rCH 1.117 1.829 0.712
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.168 0.676
C3H8O2 Propylene glycol rOH 1.000 1.511 0.511
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
ONNO NO dimer rNN 2.236 1.798 -0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.529 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.516 0.424
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.466 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.489 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
C4H8S Thiophene, tetrahydro- rCS 1.835 2.151 0.316
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.392 0.297
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.511 -0.285
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
Ne2 Neon dimer rNeNe 3.100 2.845 -0.255
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.115 -0.230
HClO4 perchloric acid rOCl 1.641 1.413 -0.228
Ar2 Argon dimer rArAr 3.758 3.985 0.227
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
HClO4 perchloric acid rOCl 1.414 1.621 0.207
AlP Aluminum monophosphide rAlP 2.400 2.216 -0.184
AlP Aluminum monophosphide rAlP 2.400 2.216 -0.184
AlP Aluminum monophosphide rAlP 2.400 2.216 -0.184
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.666 -0.153
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
C3H8O2 Propylene glycol rCH 1.095 0.960 -0.135
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.730 0.133
GaP Gallium monophosphide rPGa 2.110 2.238 0.128
GaP Gallium monophosphide rPGa 2.110 2.238 0.128
GaP Gallium monophosphide rPGa 2.110 2.238 0.128
GaP Gallium monophosphide rPGa 2.110 2.238 0.128
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.735 -0.114
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
C3H3NO Oxazole rCN 1.395 1.285 -0.111
C12H8 biphenylene rCC 1.524 1.414 -0.110
C12H8 biphenylene rCC 1.524 1.415 -0.109
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
P2+ phosphorus dimer cation rPP 1.986 1.884 -0.102
SiP Silicon monophosphide rSiP 2.078 1.979 -0.098
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.321 -0.093
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.316 0.093
Si2 Silicon diatomic rSiSi 2.246 2.154 -0.092
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.457 -0.087
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.600 0.087
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.580 0.082
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
BC boron monocarbide rBC 1.491 1.415 -0.076
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.329 -0.074
C4H5NO 3-Methylisoxazole rNO 1.403 1.329 -0.074
C4H5N (E)-2-Butenenitrile rCC 1.432 1.358 -0.074
FO2 Dioxygen monofluoride rFO 1.649 1.576 -0.073
B2 Boron diatomic rBB 1.590 1.518 -0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
C6H5F Fluorobenzene rCF 1.354 1.283 -0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.509 -0.071
C3H7SH 1-Propanethiol rCS 1.820 1.749 -0.071
CHCCH2CH3 1-Butyne rCC 1.457 1.527 0.070
CO Carbon monoxide rCO 1.128 1.197 0.069
C12H8 biphenylene rCC 1.432 1.500 0.068
C12H8 biphenylene rCC 1.432 1.500 0.068
C3H4N2 1H-Pyrazole rNN 1.351 1.285 -0.066
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.361 -0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.484 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
C4H5NO 3-Methylisoxazole rCC 1.427 1.363 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
BN boron nitride rBN 1.325 1.263 -0.062
BN boron nitride rBN 1.325 1.263 -0.062
CHOCHCHCH3 2-Butenal rCO 1.219 1.281 0.062
C2 Carbon diatomic rCC 1.243 1.301 0.059
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.416 -0.056
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.819 0.054
C2 Carbon diatomic rCC 1.243 1.297 0.054
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.353 -0.052
C4H5NO 3-Methylisoxazole rCC 1.514 1.461 -0.052
N2O3 Dinitrogen trioxide rNN 1.864 1.812 -0.052
He2+ helium dimer cation rHeHe 1.081 1.132 0.051
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.040 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
B2 Boron diatomic rBB 1.590 1.640 0.050
B2 Boron diatomic rBB 1.590 1.640 0.050
HCF Fluoromethylene rCH 1.138 1.088 -0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
156 molecules.