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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 mPW1PW91/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.283 -107.217
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
Ne2 Neon dimer rNeNe 3.100 2.578 -0.522
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
Be2 Beryllium diatomic rBeBe 2.460 2.015 -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 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Al2 Aluminum diatomic rAlAl 2.701 3.027 0.326
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
Ar2 Argon dimer rArAr 3.758 4.078 0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.400 0.313
C3H3NO Oxazole rCH 1.075 1.384 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.398 0.303
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CH3CH2O Ethoxy radical rCC 1.521 1.366 -0.155
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
LiK Lithium Potassium rLiK 3.270 3.402 0.132
He2+ helium dimer cation rHeHe 1.081 1.208 0.128
K2 Potassium dimer rKK 3.905 4.026 0.121
CaCl calcium monochloride rClCa 2.437 2.555 0.118
CaH Calcium monohydride rHCa 2.003 2.115 0.112
CaH Calcium monohydride rHCa 2.003 2.115 0.112
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
AlN Aluminum nitride rNAl 1.786 1.677 -0.109
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
C3H3NO Oxazole rCN 1.395 1.289 -0.106
FO2 Dioxygen monofluoride rFO 1.649 1.543 -0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
SiP Silicon monophosphide rSiP 2.078 1.982 -0.096
CuO Copper Monoxide rCuO 1.724 1.633 -0.091
Si2 Silicon diatomic rSiSi 2.246 2.156 -0.090
Li2 Lithium diatomic rLiLi 2.673 2.759 0.086
Li2 Lithium diatomic rLiLi 2.673 2.758 0.085
CaOH Calcium monohydroxide rOCa 1.976 2.061 0.085
LiO lithium oxide rLiO 1.688 1.605 -0.084
LiO lithium oxide rLiO 1.688 1.605 -0.084
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
CuF Copper monofluoride rCuF 1.745 1.666 -0.079
CO Carbon monoxide rCO 1.128 1.207 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
BC boron monocarbide rBC 1.491 1.419 -0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
N2O3 Dinitrogen trioxide rNN 1.864 1.796 -0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
C2 Carbon diatomic rCC 1.243 1.308 0.066
C2 Carbon diatomic rCC 1.243 1.308 0.066
Be2 Beryllium diatomic rBeBe 2.460 2.525 0.065
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
CaF Calcium monofluoride rFCa 1.967 2.029 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
HFCO formyl fluoride rCO 1.181 1.239 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
ClFO3 Perchloryl fluoride rFCl 1.598 1.653 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
KCl Potassium Chloride rKCl 2.667 2.719 0.052
129 molecules.