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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
VO Vanadium monoxide rVO 1.589 0.722 -0.867
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
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C3H3NO Oxazole rCH 1.075 1.392 0.316
Ar2 Argon dimer rArAr 3.758 3.989 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Mg2 Magnesium diatomic rMgMg 3.891 3.705 -0.185
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
C3H3NO Oxazole rCN 1.395 1.295 -0.100
Be2 Beryllium diatomic rBeBe 2.460 2.362 -0.098
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
C3H5 Allyl radical rCC 1.428 1.374 -0.054
C3H5 Allyl radical rCC 1.428 1.374 -0.054
30 molecules.