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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.993 -0.467
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.085 -0.455
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.528 0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.088 -0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
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
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C3H3NO Oxazole rCH 1.075 1.392 0.316
GaP Gallium monophosphide rPGa 2.450 2.199 -0.251
GaP Gallium monophosphide rPGa 2.450 2.199 -0.251
GaP Gallium monophosphide rPGa 2.450 2.199 -0.251
GaP Gallium monophosphide rPGa 2.450 2.199 -0.251
Ar2 Argon dimer rArAr 3.758 3.989 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
Mg2 Magnesium diatomic rMgMg 3.891 3.705 -0.185
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
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
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
ClF3 Chlorine trifluoride rFCl 1.597 1.767 0.171
ClF3 Chlorine trifluoride rFCl 1.597 1.767 0.171
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
C3H3NO Oxazole rCN 1.395 1.295 -0.100
Be2 Beryllium diatomic rBeBe 2.460 2.362 -0.098
VO Vanadium monoxide rVO 1.589 1.493 -0.097
GaP Gallium monophosphide rPGa 2.110 2.199 0.089
GaP Gallium monophosphide rPGa 2.110 2.199 0.089
GaP Gallium monophosphide rPGa 2.110 2.199 0.089
GaP Gallium monophosphide rPGa 2.110 2.199 0.089
GaCl3 Gallium trichloride rClGa 2.180 2.100 -0.081
ScO Scandium monoxide rOSc 1.668 1.745 0.077
C2 Carbon diatomic rCC 1.243 1.319 0.076
SiP Silicon monophosphide rSiP 2.078 2.002 -0.075
B2 Boron diatomic rBB 1.590 1.518 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
ClF3 Chlorine trifluoride rFCl 1.697 1.767 0.071
ClF3 Chlorine trifluoride rFCl 1.697 1.767 0.071
AsN Arsenic mononitride rNAs 1.618 1.681 0.062
BeO beryllium oxide rBeO 1.331 1.391 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
C3H5 Allyl radical rCC 1.428 1.374 -0.054
C3H5 Allyl radical rCC 1.428 1.374 -0.054
GaP Gallium monophosphide rPGa 2.250 2.199 -0.051
GaP Gallium monophosphide rPGa 2.250 2.199 -0.051
GaP Gallium monophosphide rPGa 2.250 2.199 -0.051
GaP Gallium monophosphide rPGa 2.250 2.199 -0.051
67 molecules.