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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 M06-2X/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Ne2 Neon dimer rNeNe 3.100 2.693 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
GaP Gallium monophosphide rPGa 2.450 2.100 -0.350
Ar2 Argon dimer rArAr 3.758 4.096 0.338
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
C3H3NO Oxazole rCH 1.075 1.387 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
Be2 Beryllium diatomic rBeBe 2.460 2.747 0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.263 0.223
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.205 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.205 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.205 -0.195
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
CH3CH2O Ethoxy radical rCC 1.521 1.371 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
GaP Gallium monophosphide rPGa 2.250 2.100 -0.150
ClF3 Chlorine trifluoride rFCl 1.597 1.743 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.743 0.147
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
GaP Gallium monophosphide rPGa 2.240 2.100 -0.140
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
Na2 Sodium diatomic rNaNa 3.079 2.952 -0.127
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
Mg2 Magnesium diatomic rMgMg 3.891 3.785 -0.105
C5H8O Cyclopentanone rCH 1.095 1.199 0.104
K2 Potassium dimer rKK 3.905 3.817 -0.088
SiC silicon monocarbide rCSi 1.722 1.641 -0.081
C12H8 biphenylene rCC 1.432 1.508 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
BN boron nitride rBN 1.325 1.256 -0.069
CO Carbon monoxide rCO 1.128 1.195 0.067
B2 Boron diatomic rBB 1.590 1.651 0.061
ScH Scandium monohydride rHSc 1.775 1.715 -0.061
C2 Carbon diatomic rCC 1.243 1.303 0.060
AlP Aluminum monophosphide rAlP 2.260 2.205 -0.055
AlP Aluminum monophosphide rAlP 2.260 2.205 -0.055
AlP Aluminum monophosphide rAlP 2.260 2.205 -0.055
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
FNO2 Nitryl fluoride rNF 1.467 1.415 -0.052
H2O2 Hydrogen peroxide rOO 1.475 1.425 -0.050
86 molecules.