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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.912 -1.071
VO Vanadium monoxide rVO 1.589 0.768 -0.822
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
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 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
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 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
C3H3NO Oxazole rCH 1.075 1.392 0.317
Be2 Beryllium diatomic rBeBe 2.460 2.147 -0.313
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
Ar2 Argon dimer rArAr 3.758 4.000 0.242
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
Ne2+ Neon dimer cation rNeNe 1.765 1.917 0.152
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.099 -0.141
C5H8O Cyclopentanone rCH 1.095 1.216 0.121
C3H3NO Oxazole rCN 1.395 1.299 -0.097
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.102 0.072
C2 Carbon diatomic rCC 1.243 1.313 0.071
F2SO Thionyl Fluoride rFS 1.585 1.646 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
51 molecules.