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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
VO Vanadium monoxide rVO 1.589 0.760 -0.829
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C3H3NO Oxazole rCH 1.075 1.393 0.318
Ar2 Argon dimer rArAr 3.758 3.996 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
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
Be2 Beryllium diatomic rBeBe 2.460 2.340 -0.120
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
BN boron nitride rBN 1.325 1.269 -0.056
26 molecules.