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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 QCISD(TQ)/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 4.146 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
GaP Gallium monophosphide rPGa 2.450 2.139 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.141 -0.259
AlP Aluminum monophosphide rAlP 2.400 2.141 -0.259
AlP Aluminum monophosphide rAlP 2.400 2.141 -0.259
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
GaP Gallium monophosphide rPGa 2.110 2.279 0.169
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.400 2.268 -0.132
AlP Aluminum monophosphide rAlP 2.260 2.141 -0.119
AlP Aluminum monophosphide rAlP 2.260 2.141 -0.119
AlP Aluminum monophosphide rAlP 2.260 2.141 -0.119
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.250 2.139 -0.111
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
GaP Gallium monophosphide rPGa 2.240 2.139 -0.101
C2 Carbon diatomic rCC 1.243 1.341 0.098
VO Vanadium monoxide rVO 1.589 1.682 0.093
AlP Aluminum monophosphide rAlP 2.220 2.141 -0.079
AlP Aluminum monophosphide rAlP 2.220 2.141 -0.079
AlP Aluminum monophosphide rAlP 2.220 2.141 -0.079
B2 Boron diatomic rBB 1.590 1.660 0.070
SiF+ silicon monofluoride cation rFSi 1.527 1.596 0.069
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
SiF silicon monofluoride rSiF 1.604 1.668 0.063
LiCl lithium chloride rLiCl 2.021 2.083 0.063
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
LiS Lithium monosulfide rLiS 2.150 2.209 0.059
SF Monosulfur monofluoride rSF 1.599 1.658 0.059
H2S2 Disulfane rSS 2.056 2.112 0.055
HCNO fulminic acid rHC 1.027 1.081 0.054
SO2 Sulfur dioxide rSO 1.432 1.484 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
49 molecules.