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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 MP2/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
GaP Gallium monophosphide rPGa 2.450 2.035 -0.415
GaP Gallium monophosphide rPGa 2.450 2.035 -0.415
GaP Gallium monophosphide rPGa 2.450 2.035 -0.415
GaP Gallium monophosphide rPGa 2.450 2.035 -0.415
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.006 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
AlP Aluminum monophosphide rAlP 2.400 2.052 -0.348
AlP Aluminum monophosphide rAlP 2.400 2.052 -0.348
AlP Aluminum monophosphide rAlP 2.400 2.052 -0.348
GaP Gallium monophosphide rPGa 2.110 2.425 0.315
GaP Gallium monophosphide rPGa 2.110 2.425 0.315
GaP Gallium monophosphide rPGa 2.110 2.425 0.315
GaP Gallium monophosphide rPGa 2.110 2.425 0.315
Mg2 Magnesium diatomic rMgMg 3.891 4.188 0.298
Be2 Beryllium diatomic rBeBe 2.460 2.726 0.266
Al2 Aluminum diatomic rAlAl 2.701 2.463 -0.238
GaP Gallium monophosphide rPGa 2.250 2.035 -0.215
GaP Gallium monophosphide rPGa 2.250 2.035 -0.215
GaP Gallium monophosphide rPGa 2.250 2.035 -0.215
GaP Gallium monophosphide rPGa 2.250 2.035 -0.215
B2 Boron diatomic rBB 1.590 1.376 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.191 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.191 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.191 -0.209
AlP Aluminum monophosphide rAlP 2.260 2.052 -0.208
AlP Aluminum monophosphide rAlP 2.260 2.052 -0.208
AlP Aluminum monophosphide rAlP 2.260 2.052 -0.208
GaP Gallium monophosphide rPGa 2.240 2.035 -0.205
GaP Gallium monophosphide rPGa 2.240 2.035 -0.205
GaP Gallium monophosphide rPGa 2.240 2.035 -0.205
GaP Gallium monophosphide rPGa 2.240 2.035 -0.205
GaP Gallium monophosphide rPGa 2.240 2.425 0.185
GaP Gallium monophosphide rPGa 2.240 2.425 0.185
GaP Gallium monophosphide rPGa 2.240 2.425 0.185
GaP Gallium monophosphide rPGa 2.240 2.425 0.185
Mg2 Magnesium diatomic rMgMg 3.891 4.067 0.177
GaP Gallium monophosphide rPGa 2.250 2.425 0.175
GaP Gallium monophosphide rPGa 2.250 2.425 0.175
GaP Gallium monophosphide rPGa 2.250 2.425 0.175
GaP Gallium monophosphide rPGa 2.250 2.425 0.175
AlP Aluminum monophosphide rAlP 2.220 2.052 -0.168
AlP Aluminum monophosphide rAlP 2.220 2.052 -0.168
AlP Aluminum monophosphide rAlP 2.220 2.052 -0.168
FO Oxygen monofluoride rFO 1.354 1.500 0.146
CH3CH2O Ethoxy radical rCC 1.521 1.376 -0.145
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
VO Vanadium monoxide rVO 1.589 1.495 -0.094
Ne2 Neon dimer rNeNe 3.100 3.192 0.092
SiP Silicon monophosphide rSiP 2.078 1.988 -0.089
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.087
NS Mononitrogen monosulfide rNS 1.497 1.411 -0.086
NaLi lithium sodium rLiNa 2.889 2.973 0.084
GaP Gallium monophosphide rPGa 2.110 2.035 -0.075
GaP Gallium monophosphide rPGa 2.110 2.035 -0.075
GaP Gallium monophosphide rPGa 2.110 2.035 -0.075
GaP Gallium monophosphide rPGa 2.110 2.035 -0.075
PS phosphorus sulfide rPS 1.900 1.825 -0.075
Li2 Lithium diatomic rLiLi 2.673 2.747 0.074
Li2 Lithium diatomic rLiLi 2.673 2.747 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
NaF sodium fluoride rNaF 1.926 1.999 0.074
NaF sodium fluoride rNaF 1.926 1.999 0.073
C2 Carbon diatomic rCC 1.243 1.313 0.070
C2 Carbon diatomic rCC 1.243 1.313 0.070
AlP Aluminum monophosphide rAlP 2.260 2.191 -0.069
AlP Aluminum monophosphide rAlP 2.260 2.191 -0.069
AlP Aluminum monophosphide rAlP 2.260 2.191 -0.069
ScF Scandium monofluoride rFSc 1.788 1.857 0.069
GaO Gallium monoxide rOGa 1.743 1.676 -0.067
C3H5 Allyl radical rCC 1.428 1.370 -0.058
CP Carbon monophosphide rCP 1.562 1.507 -0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
BH Boron monohydride rBH 1.232 1.182 -0.050
78 molecules.