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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 CCSD/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.550 2.090
Mg2 Magnesium diatomic rMgMg 3.891 4.447 0.557
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 1.004 -0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
AlP Aluminum monophosphide rAlP 2.400 2.090 -0.310
AlP Aluminum monophosphide rAlP 2.400 2.090 -0.310
AlP Aluminum monophosphide rAlP 2.400 2.090 -0.310
Ar2 Argon dimer rArAr 3.758 4.024 0.266
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.090 -0.170
AlP Aluminum monophosphide rAlP 2.260 2.090 -0.170
AlP Aluminum monophosphide rAlP 2.260 2.090 -0.170
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
AlP Aluminum monophosphide rAlP 2.220 2.090 -0.130
AlP Aluminum monophosphide rAlP 2.220 2.090 -0.130
AlP Aluminum monophosphide rAlP 2.220 2.090 -0.130
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
GaCl3 Gallium trichloride rClGa 2.180 2.101 -0.080
ScF Scandium monofluoride rFSc 1.788 1.864 0.076
SiC silicon monocarbide rCSi 1.722 1.648 -0.074
B2 Boron diatomic rBB 1.590 1.518 -0.072
C2 Carbon diatomic rCC 1.243 1.307 0.065
NaF sodium fluoride rNaF 1.926 1.987 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
BN boron nitride rBN 1.325 1.273 -0.052
CaH Calcium monohydride rHCa 2.003 2.053 0.050
42 molecules.