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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(T)/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.030 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
AlP Aluminum monophosphide rAlP 2.400 2.119 -0.281
AlP Aluminum monophosphide rAlP 2.400 2.119 -0.281
AlP Aluminum monophosphide rAlP 2.400 2.119 -0.281
Al2 Aluminum diatomic rAlAl 2.701 2.978 0.276
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
Mg2 Magnesium diatomic rMgMg 3.891 4.053 0.163
AlP Aluminum monophosphide rAlP 2.400 2.241 -0.159
AlP Aluminum monophosphide rAlP 2.400 2.241 -0.159
AlP Aluminum monophosphide rAlP 2.400 2.241 -0.159
Si2 Silicon diatomic rSiSi 2.246 2.102 -0.144
AlP Aluminum monophosphide rAlP 2.260 2.119 -0.141
AlP Aluminum monophosphide rAlP 2.260 2.119 -0.141
AlP Aluminum monophosphide rAlP 2.260 2.119 -0.141
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.110 2.238 0.128
GaP Gallium monophosphide rPGa 2.110 2.238 0.128
GaP Gallium monophosphide rPGa 2.110 2.238 0.128
GaP Gallium monophosphide rPGa 2.110 2.238 0.128
AlP Aluminum monophosphide rAlP 2.220 2.119 -0.101
AlP Aluminum monophosphide rAlP 2.220 2.119 -0.101
AlP Aluminum monophosphide rAlP 2.220 2.119 -0.101
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
CO Carbon monoxide rCO 1.128 1.216 0.087
C2 Carbon diatomic rCC 1.243 1.321 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
ScF Scandium monofluoride rFSc 1.788 1.862 0.075
NaF sodium fluoride rNaF 1.926 1.998 0.072
AlN Aluminum nitride rNAl 1.786 1.719 -0.068
SiP Silicon monophosphide rSiP 2.078 2.012 -0.065
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
NaLi lithium sodium rLiNa 2.889 2.951 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
Be2 Beryllium diatomic rBeBe 2.460 2.517 0.057
SiC silicon monocarbide rCSi 1.722 1.668 -0.054
SiC silicon monocarbide rCSi 1.722 1.668 -0.054
NaCl Sodium Chloride rNaCl 2.361 2.413 0.052
Ar2 Argon dimer rArAr 3.758 3.810 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
62 molecules.