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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.313 -107.187
HClO4 perchloric acid rHO 0.980 3.192 2.212
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 2.728 1.308
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
C3H8O2 Propylene glycol rCC 1.540 2.648 1.108
H2ONH3 Water Ammonia Dimer rNH 2.983 1.909 -1.074
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
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
Ne2 Neon dimer rNeNe 3.100 2.520 -0.580
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
C3H8O2 Propylene glycol rOH 1.000 1.515 0.515
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
ONNO NO dimer rNN 2.236 1.791 -0.445
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 1.094 -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 1.468 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 1.494 0.383
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
GaP Gallium monophosphide rPGa 2.450 2.077 -0.373
GaP Gallium monophosphide rPGa 2.450 2.077 -0.373
GaP Gallium monophosphide rPGa 2.450 2.077 -0.373
GaP Gallium monophosphide rPGa 2.450 2.077 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
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 3.570 -0.320
Mg2 Magnesium diatomic rMgMg 3.891 3.570 -0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.400 0.313
C3H3NO Oxazole rCH 1.075 1.384 0.309
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
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 1.515 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
HClO4 perchloric acid rOCl 1.414 1.636 0.222
HClO4 perchloric acid rOCl 1.641 1.425 -0.216
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
Cu2 Copper dimer rCuCu 2.220 2.022 -0.198
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 2.250 2.077 -0.173
GaP Gallium monophosphide rPGa 2.250 2.077 -0.173
GaP Gallium monophosphide rPGa 2.250 2.077 -0.173
GaP Gallium monophosphide rPGa 2.250 2.077 -0.173
GaP Gallium monophosphide rPGa 2.240 2.077 -0.163
GaP Gallium monophosphide rPGa 2.240 2.077 -0.163
GaP Gallium monophosphide rPGa 2.240 2.077 -0.163
GaP Gallium monophosphide rPGa 2.240 2.077 -0.163
Ar2 Argon dimer rArAr 3.758 3.917 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.666 -0.153
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
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 0.966 -0.129
He2+ helium dimer cation rHeHe 1.081 1.209 0.128
LiK Lithium Potassium rLiK 3.270 3.394 0.124
CaCl calcium monochloride rClCa 2.437 2.554 0.118
CaH Calcium monohydride rHCa 2.003 2.118 0.116
CaH Calcium monohydride rHCa 2.003 2.118 0.116
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.734 -0.115
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
K2 Potassium dimer rKK 3.905 4.017 0.112
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.621 0.108
C3H3NO Oxazole rCN 1.395 1.290 -0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.327 0.104
FO2 Dioxygen monofluoride rFO 1.649 1.547 -0.102
SiP Silicon monophosphide rSiP 2.078 1.983 -0.094
CuO Copper Monoxide rCuO 1.724 1.630 -0.094
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.320 -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
CaOH Calcium monohydroxide rOCa 1.976 2.060 0.084
CuF Copper monofluoride rCuF 1.745 1.663 -0.082
Li2 Lithium diatomic rLiLi 2.673 2.754 0.081
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.393 -0.079
CO Carbon monoxide rCO 1.128 1.207 0.079
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
C4H5N (E)-2-Butenenitrile rCC 1.432 1.358 -0.074
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 1.570 0.072
BC boron monocarbide rBC 1.491 1.420 -0.071
C3H7SH 1-Propanethiol rCS 1.820 1.750 -0.070
C12H8 biphenylene rCC 1.432 1.501 0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
C2 Carbon diatomic rCC 1.243 1.309 0.066
B2 Boron diatomic rBB 1.590 1.525 -0.065
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.362 -0.065
CHOCHCHCH3 2-Butenal rCO 1.219 1.284 0.065
GaCl3 Gallium trichloride rClGa 2.180 2.116 -0.065
C6H5F Fluorobenzene rCF 1.354 1.289 -0.065
C4H5NO 3-Methylisoxazole rCC 1.427 1.364 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
N2O3 Dinitrogen trioxide rNN 1.864 1.802 -0.062
CaF Calcium monofluoride rFCa 1.967 2.029 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
BN boron nitride rBN 1.325 1.269 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
ClFO3 Perchloryl fluoride rFCl 1.598 1.653 0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.351 -0.054
CuCl Copper monochloride rCuCl 2.051 1.998 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
Be2 Beryllium diatomic rBeBe 2.460 2.513 0.053
C4H6 1-Methylcyclopropene rCC 1.515 1.567 0.052
FNO Nitrosyl fluoride rNF 1.512 1.461 -0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.040 -0.051
C4H5NO 3-Methylisoxazole rCC 1.514 1.463 -0.050
C4H6 1-Methylcyclopropene rCH 1.070 1.020 -0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
163 molecules.