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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
HClO4 perchloric acid rHO 0.980 3.198 2.218
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.467 1.935
C4H8S Thiophene, tetrahydro- rCC 1.532 3.295 1.763
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.504 1.389
C3H8O2 Propylene glycol rCO 1.420 2.734 1.314
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.419 1.302
C3H8O2 Propylene glycol rCC 1.540 2.661 1.121
H2ONH3 Water Ammonia Dimer rNH 2.983 1.909 -1.074
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C4H8S Thiophene, tetrahydro- rCH 1.117 1.835 0.718
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.176 0.684
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
C3H8O2 Propylene glycol rOH 1.000 1.515 0.515
ONNO NO dimer rNN 2.236 1.770 -0.466
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
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 1.466 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
GaP Gallium monophosphide rPGa 2.450 2.065 -0.385
GaP Gallium monophosphide rPGa 2.450 2.065 -0.385
GaP Gallium monophosphide rPGa 2.450 2.065 -0.385
GaP Gallium monophosphide rPGa 2.450 2.065 -0.385
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 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
C4H8S Thiophene, tetrahydro- rCS 1.835 2.159 0.324
AlP Aluminum monophosphide rAlP 2.400 2.080 -0.320
AlP Aluminum monophosphide rAlP 2.400 2.080 -0.320
AlP Aluminum monophosphide rAlP 2.400 2.080 -0.320
Mg2 Magnesium diatomic rMgMg 3.891 3.571 -0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
C3H3NO Oxazole rCH 1.075 1.385 0.310
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 1,3-Dioxane rCH 1.095 1.396 0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
Ar2 Argon dimer rArAr 3.758 4.004 0.246
GaP Gallium monophosphide rPGa 2.450 2.204 -0.246
GaP Gallium monophosphide rPGa 2.450 2.204 -0.246
GaP Gallium monophosphide rPGa 2.450 2.204 -0.246
GaP Gallium monophosphide rPGa 2.450 2.204 -0.246
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
HClO4 perchloric acid rOCl 1.414 1.637 0.223
HClO4 perchloric acid rOCl 1.641 1.425 -0.216
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
GaP Gallium monophosphide rPGa 2.250 2.065 -0.185
GaP Gallium monophosphide rPGa 2.250 2.065 -0.185
GaP Gallium monophosphide rPGa 2.250 2.065 -0.185
GaP Gallium monophosphide rPGa 2.250 2.065 -0.185
AlP Aluminum monophosphide rAlP 2.260 2.080 -0.180
AlP Aluminum monophosphide rAlP 2.260 2.080 -0.180
AlP Aluminum monophosphide rAlP 2.260 2.080 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.220 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.220 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.220 -0.180
GaP Gallium monophosphide rPGa 2.240 2.065 -0.175
GaP Gallium monophosphide rPGa 2.240 2.065 -0.175
GaP Gallium monophosphide rPGa 2.240 2.065 -0.175
GaP Gallium monophosphide rPGa 2.240 2.065 -0.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.667 -0.152
AlP Aluminum monophosphide rAlP 2.220 2.080 -0.140
AlP Aluminum monophosphide rAlP 2.220 2.080 -0.140
AlP Aluminum monophosphide rAlP 2.220 2.080 -0.140
C3H8O2 Propylene glycol rCH 1.095 0.964 -0.131
LiK Lithium Potassium rLiK 3.270 3.397 0.127
CaCl calcium monochloride rClCa 2.437 2.563 0.126
CaOH Calcium monohydroxide rOCa 1.976 2.095 0.119
C5H8O Cyclopentanone rCH 1.095 1.210 0.115
CaH Calcium monohydride rHCa 2.003 2.116 0.114
CaH Calcium monohydride rHCa 2.003 2.116 0.114
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.735 -0.114
K2 Potassium dimer rKK 3.905 4.017 0.112
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.622 0.109
CaF Calcium monofluoride rFCa 1.967 2.076 0.109
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.328 0.105
C3H3NO Oxazole rCN 1.395 1.290 -0.105
C12H8 biphenylene rCC 1.524 1.420 -0.104
C12H8 biphenylene rCC 1.524 1.420 -0.104
AlN Aluminum nitride rNAl 1.786 1.683 -0.104
P2+ phosphorus dimer cation rPP 1.986 1.887 -0.099
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.317 -0.097
GaP Gallium monophosphide rPGa 2.110 2.204 0.094
GaP Gallium monophosphide rPGa 2.110 2.204 0.094
GaP Gallium monophosphide rPGa 2.110 2.204 0.094
GaP Gallium monophosphide rPGa 2.110 2.204 0.094
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.454 -0.090
Si2 Silicon diatomic rSiSi 2.246 2.158 -0.088
Li2 Lithium diatomic rLiLi 2.673 2.756 0.083
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.393 -0.079
SiC silicon monocarbide rCSi 1.722 1.644 -0.077
SiC silicon monocarbide rCSi 1.722 1.644 -0.077
CO Carbon monoxide rCO 1.128 1.205 0.077
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
C4H5N (E)-2-Butenenitrile rCC 1.432 1.358 -0.074
ClFO3 Perchloryl fluoride rFCl 1.598 1.671 0.073
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.330 -0.073
C4H5NO 3-Methylisoxazole rNO 1.403 1.330 -0.073
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.569 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
C3H7SH 1-Propanethiol rCS 1.820 1.751 -0.069
KF Potassium Fluoride rKF 2.171 2.240 0.069
CHOCHCHCH3 2-Butenal rCO 1.219 1.285 0.066
KCl Potassium Chloride rKCl 2.667 2.732 0.066
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.362 -0.065
C3H4N2 1H-Pyrazole rNN 1.351 1.286 -0.065
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
C6H5F Fluorobenzene rCF 1.354 1.291 -0.063
C4H5NO 3-Methylisoxazole rCC 1.427 1.364 -0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
Ne2 Neon dimer rNeNe 3.100 3.159 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
N2O3 Dinitrogen trioxide rNN 1.864 1.807 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
BN boron nitride rBN 1.325 1.269 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.658 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.351 -0.054
C4H6 1-Methylcyclopropene rCC 1.515 1.568 0.053
He2+ helium dimer cation rHeHe 1.081 1.134 0.053
BrF5 bromine pentafluoride rFBr 1.689 1.741 0.052
SO2F2 Sulfuryl fluoride rFS 1.530 1.581 0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.816 0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
C4H5NO 3-Methylisoxazole rCC 1.514 1.463 -0.051
C4H6 1-Methylcyclopropene rCH 1.070 1.020 -0.050
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.041 -0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
168 molecules.