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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 SVWN/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.756 -0.833
CH3CH2SH ethanethiol rCH 1.095 1.807 0.712
Mg2 Magnesium diatomic rMgMg 3.891 3.371 -0.520
C3H6O 2-Propen-1-ol rOH 0.960 1.475 0.515
Be2 Beryllium diatomic rBeBe 2.460 1.993 -0.467
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.515 0.424
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
CH3CH2SH ethanethiol rCH 1.089 1.500 0.411
CH3CH2SH ethanethiol rCH 1.092 1.500 0.408
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.496 0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Ar2 Argon dimer rArAr 3.758 3.393 -0.365
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.473 0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
CH3CH2SH ethanethiol rCS 1.820 1.500 -0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.389 0.302
C3H3NO Oxazole rCH 1.075 1.376 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.484 0.281
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.505 0.280
CH3CH2SH ethanethiol rCC 1.528 1.807 0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.255 0.215
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
C12H8 biphenylene rCC 1.524 1.413 -0.111
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C3H3NO Oxazole rCN 1.395 1.287 -0.109
Na2 Sodium diatomic rNaNa 3.079 2.971 -0.107
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.086
Be2 Beryllium diatomic rBeBe 2.460 2.381 -0.079
CO Carbon monoxide rCO 1.128 1.203 0.075
B2 Boron diatomic rBB 1.590 1.519 -0.071
GaO Gallium monoxide rOGa 1.743 1.676 -0.067
C2 Carbon diatomic rCC 1.243 1.303 0.060
BN boron nitride rBN 1.325 1.265 -0.060
C4F6 perfluorobutadiene rCC 1.488 1.429 -0.059
C12H8 biphenylene rCC 1.432 1.491 0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
CHCCH2CH3 1-Butyne rCC 1.457 1.515 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.823 0.058
C3H5 Allyl radical rCC 1.428 1.372 -0.056
C3H5 Allyl radical rCC 1.428 1.372 -0.056
CaH Calcium monohydride rHCa 2.003 1.950 -0.052
47 molecules.