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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 MP4=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
GaP Gallium monophosphide rPGa 2.450 2.067 -0.383
GaP Gallium monophosphide rPGa 2.450 2.067 -0.383
GaP Gallium monophosphide rPGa 2.450 2.067 -0.383
GaP Gallium monophosphide rPGa 2.450 2.067 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
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
C3H3NO Oxazole rCH 1.075 1.391 0.316
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
Mg2 Magnesium diatomic rMgMg 3.891 3.663 -0.228
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 2.067 -0.183
GaP Gallium monophosphide rPGa 2.250 2.067 -0.183
GaP Gallium monophosphide rPGa 2.250 2.067 -0.183
GaP Gallium monophosphide rPGa 2.250 2.067 -0.183
GaP Gallium monophosphide rPGa 2.240 2.067 -0.173
GaP Gallium monophosphide rPGa 2.240 2.067 -0.173
GaP Gallium monophosphide rPGa 2.240 2.067 -0.173
GaP Gallium monophosphide rPGa 2.240 2.067 -0.173
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
C3H3NO Oxazole rCN 1.395 1.294 -0.101
Be2 Beryllium diatomic rBeBe 2.460 2.364 -0.096
VO Vanadium monoxide rVO 1.589 1.494 -0.096
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaCl3 Gallium trichloride rClGa 2.180 2.101 -0.079
SiP Silicon monophosphide rSiP 2.078 2.001 -0.076
C2 Carbon diatomic rCC 1.243 1.317 0.075
FNO2 Nitryl fluoride rNF 1.467 1.541 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
ScO Scandium monoxide rOSc 1.668 1.739 0.071
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
AsN Arsenic mononitride rNAs 1.618 1.675 0.057
GaO Gallium monoxide rOGa 1.743 1.688 -0.055
C3H5 Allyl radical rCC 1.428 1.374 -0.054
BH Boron monohydride rBH 1.232 1.180 -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
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
56 molecules.