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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 PBE1PBE/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.309 -107.191
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
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 1.518 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.492 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 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
Mg2 Magnesium diatomic rMgMg 3.891 3.562 -0.329
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.396 0.309
C3H3NO Oxazole rCH 1.075 1.383 0.308
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
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
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
Ar2 Argon dimer rArAr 3.758 3.885 0.127
ClF3 Chlorine trifluoride rFCl 1.597 1.720 0.123
ClF3 Chlorine trifluoride rFCl 1.597 1.720 0.123
C3H3NO Oxazole rCN 1.395 1.288 -0.107
K2 Potassium dimer rKK 3.905 4.012 0.107
C12H8 biphenylene rCC 1.524 1.418 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
SiC silicon monocarbide rCSi 1.722 1.637 -0.085
CaH Calcium monohydride rHCa 2.003 2.085 0.082
Li2 Lithium diatomic rLiLi 2.673 2.747 0.074
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
As4 Arsenic tetramer rAsAs 2.435 2.366 -0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
GaAs Gallium arsenide rGaAs 2.530 2.462 -0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
C2 Carbon diatomic rCC 1.243 1.308 0.065
GaAs Gallium arsenide rGaAs 2.530 2.468 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
BN boron nitride rBN 1.325 1.266 -0.059
B2 Boron diatomic rBB 1.590 1.643 0.053
H2O2 Hydrogen peroxide rOO 1.475 1.423 -0.052
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
AlP Aluminum monophosphide rAlP 2.260 2.209 -0.051
84 molecules.