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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(T)=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C3H3NO Oxazole rCH 1.075 1.393 0.318
AlP Aluminum monophosphide rAlP 2.400 2.099 -0.301
AlP Aluminum monophosphide rAlP 2.400 2.099 -0.301
AlP Aluminum monophosphide rAlP 2.400 2.099 -0.301
Ar2 Argon dimer rArAr 3.758 3.996 0.238
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
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 2.099 -0.161
AlP Aluminum monophosphide rAlP 2.260 2.099 -0.161
AlP Aluminum monophosphide rAlP 2.260 2.099 -0.161
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
CH3CH2O Ethoxy radical rCC 1.521 1.373 -0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
Ne2 Neon dimer rNeNe 3.100 2.976 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.099 -0.121
AlP Aluminum monophosphide rAlP 2.220 2.099 -0.121
AlP Aluminum monophosphide rAlP 2.220 2.099 -0.121
Be2 Beryllium diatomic rBeBe 2.460 2.340 -0.120
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
GaP Gallium monophosphide rPGa 2.110 2.217 0.107
C3H3NO Oxazole rCN 1.395 1.290 -0.105
ONNO NO dimer rNN 2.236 2.151 -0.085
CO Carbon monoxide rCO 1.128 1.207 0.079
GaCl3 Gallium trichloride rClGa 2.180 2.104 -0.076
C2 Carbon diatomic rCC 1.243 1.314 0.071
C2 Carbon diatomic rCC 1.243 1.314 0.071
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
SiC silicon monocarbide rCSi 1.722 1.661 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
BN boron nitride rBN 1.325 1.269 -0.056
59 molecules.