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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 mPW1PW91/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.305 -107.195
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
Ar2 Argon dimer rArAr 3.758 4.435 0.677
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.547 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CH2SH ethanethiol rCH 1.092 1.521 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 1.524 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
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
Al2 Aluminum diatomic rAlAl 2.701 3.020 0.319
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
C3H3NO Oxazole rCH 1.075 1.385 0.310
C4H8O2 1,3-Dioxane rCH 1.095 1.399 0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.276 0.236
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
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 2.079 -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 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CH3CH2O Ethoxy radical rCC 1.521 1.366 -0.155
ClF3 Chlorine trifluoride rFCl 1.597 1.749 0.153
ClF3 Chlorine trifluoride rFCl 1.597 1.749 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
LiK Lithium Potassium rLiK 3.270 3.405 0.135
CaCl calcium monochloride rClCa 2.437 2.563 0.126
Ne2 Neon dimer rNeNe 3.100 3.225 0.125
K2 Potassium dimer rKK 3.905 4.026 0.121
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 2.112 0.110
CaH Calcium monohydride rHCa 2.003 2.112 0.110
CaF Calcium monofluoride rFCa 1.967 2.076 0.109
C3H3NO Oxazole rCN 1.395 1.290 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
AlN Aluminum nitride rNAl 1.786 1.682 -0.105
SiP Silicon monophosphide rSiP 2.078 1.982 -0.096
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
GaP Gallium monophosphide rPGa 2.110 2.201 0.091
Li2 Lithium diatomic rLiLi 2.673 2.761 0.088
Li2 Lithium diatomic rLiLi 2.673 2.760 0.087
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
CO Carbon monoxide rCO 1.128 1.204 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
ClFO3 Perchloryl fluoride rFCl 1.598 1.670 0.072
C12H8 biphenylene rCC 1.432 1.503 0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
KF Potassium Fluoride rKF 2.171 2.242 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.071
BC boron monocarbide rBC 1.491 1.421 -0.070
LiO lithium oxide rLiO 1.688 1.619 -0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
KCl Potassium Chloride rKCl 2.667 2.735 0.068
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
N2O3 Dinitrogen trioxide rNN 1.864 1.802 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
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
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
B2 Boron diatomic rBB 1.590 1.646 0.056
B2 Boron diatomic rBB 1.590 1.646 0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.657 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.749 0.053
Ne2+ Neon dimer cation rNeNe 1.765 1.818 0.053
KBr Potassium Bromide rKBr 2.821 2.872 0.052
Be2 Beryllium diatomic rBeBe 2.460 2.511 0.051
He2+ helium dimer cation rHeHe 1.081 1.131 0.050
HCF Fluoromethylene rCH 1.138 1.088 -0.050
130 molecules.