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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.279 -107.221
C5H8 1,4-Pentadiene rCH 1.110 5.566 4.456
C5H8 1,4-Pentadiene rCC 1.511 4.733 3.222
C5H8 1,4-Pentadiene rCC 1.339 3.541 2.202
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
Ne2 Neon dimer rNeNe 3.100 2.528 -0.572
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
AlP Aluminum monophosphide rAlP 2.400 2.074 -0.326
Al2 Aluminum diatomic rAlAl 2.701 3.021 0.320
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.397 0.310
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
Ar2 Argon dimer rArAr 3.758 4.047 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2 Aluminum diatomic rAlAl 2.701 2.477 -0.224
Al2 Aluminum diatomic rAlAl 2.701 2.477 -0.224
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.208 -0.192
AlP Aluminum monophosphide rAlP 2.400 2.208 -0.192
AlP Aluminum monophosphide rAlP 2.400 2.208 -0.192
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
CH3CH2O Ethoxy radical rCC 1.521 1.359 -0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
ClF3 Chlorine trifluoride rFCl 1.597 1.722 0.125
ClF3 Chlorine trifluoride rFCl 1.597 1.722 0.125
AlN Aluminum nitride rNAl 1.786 1.666 -0.121
K2 Potassium dimer rKK 3.905 4.025 0.120
LiK Lithium Potassium rLiK 3.270 3.389 0.119
FO2 Dioxygen monofluoride rFO 1.649 1.532 -0.117
C3H3NO Oxazole rCN 1.395 1.287 -0.108
C12H8 biphenylene rCC 1.524 1.418 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
C5H8O Cyclopentanone rCH 1.095 1.200 0.105
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
GaP Gallium monophosphide rPGa 2.110 2.213 0.103
SiP Silicon monophosphide rSiP 2.078 1.976 -0.101
CuO Copper Monoxide rCuO 1.724 1.633 -0.091
CuCl Copper monochloride rCuCl 2.051 1.961 -0.091
CuF Copper monofluoride rCuF 1.745 1.659 -0.086
SiC silicon monocarbide rCSi 1.722 1.636 -0.085
SiC silicon monocarbide rCSi 1.722 1.636 -0.085
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
CaH Calcium monohydride rHCa 2.003 2.081 0.079
CaH Calcium monohydride rHCa 2.003 2.081 0.079
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.073
BC boron monocarbide rBC 1.491 1.418 -0.073
CO Carbon monoxide rCO 1.128 1.201 0.073
N2O3 Dinitrogen trioxide rNN 1.864 1.794 -0.070
CaCl calcium monochloride rClCa 2.437 2.507 0.070
C12H8 biphenylene rCC 1.432 1.501 0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
BrNO Nitrosyl bromide rNBr 2.140 2.072 -0.068
As4 Arsenic tetramer rAsAs 2.435 2.367 -0.068
GaAs Gallium arsenide rGaAs 2.530 2.463 -0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
C2 Carbon diatomic rCC 1.243 1.307 0.064
C2 Carbon diatomic rCC 1.243 1.307 0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
FNO Nitrosyl fluoride rNF 1.512 1.451 -0.061
GaAs Gallium arsenide rGaAs 2.530 2.469 -0.061
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.342 -0.058
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
Be2 Beryllium diatomic rBeBe 2.460 2.513 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
AlP Aluminum monophosphide rAlP 2.260 2.208 -0.052
AlP Aluminum monophosphide rAlP 2.260 2.208 -0.052
AlP Aluminum monophosphide rAlP 2.260 2.208 -0.052
N2O4 Dinitrogen tetroxide rNN 1.782 1.730 -0.052
He2+ helium dimer cation rHeHe 1.081 1.131 0.050
H2O2 Hydrogen peroxide rOO 1.475 1.425 -0.050
H2O2 Hydrogen peroxide rOO 1.475 1.425 -0.050
135 molecules.