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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 PBEPBEultrafine/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.767 -0.822
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.097 -0.443
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.099 -0.397
Mg2 Magnesium diatomic rMgMg 3.891 3.503 -0.387
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.415 0.328
C3H3NO Oxazole rCH 1.075 1.392 0.317
Be2 Beryllium diatomic rBeBe 2.460 2.148 -0.312
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.525 0.300
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
Ar2 Argon dimer rArAr 3.758 3.947 0.189
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
Ne2+ Neon dimer cation rNeNe 1.765 1.933 0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
C12H8 biphenylene rCC 1.524 1.426 -0.098
C3H3NO Oxazole rCN 1.395 1.299 -0.097
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
C12H8 biphenylene rCC 1.432 1.507 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.105 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
C2 Carbon diatomic rCC 1.243 1.314 0.071
B2 Boron diatomic rBB 1.590 1.531 -0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.057
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
GaAs Gallium arsenide rGaAs 2.530 2.583 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
47 molecules.