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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 HSEh1PBE/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.760 -0.829
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
NH3NH3 Ammonia Dimer rCC 1.394 0.982 -0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.041 -0.348
Mg2 Magnesium diatomic rMgMg 3.891 3.571 -0.320
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
C3H3NO Oxazole rCH 1.075 1.387 0.311
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H8O2 Ethyl acetate rCO 1.203 1.500 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.518 0.293
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.302 0.262
Ar2 Argon dimer rArAr 3.758 3.949 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.160
CH3CH2O Ethoxy radical rCC 1.521 1.363 -0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
C3H3NO Oxazole rCN 1.395 1.292 -0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
CO Carbon monoxide rCO 1.128 1.203 0.075
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
C12H8 biphenylene rCC 1.432 1.504 0.072
Li2 Lithium diatomic rLiLi 2.673 2.745 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
SO2F2 Sulfuryl fluoride rFS 1.530 1.600 0.070
AlCl Aluminum monochloride rAlCl 2.130 2.195 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
HClO4 perchloric acid rOCl 1.404 1.467 0.063
F2SO Thionyl Fluoride rFS 1.585 1.648 0.062
SiF3 Silicon trifluoride radical rFSi 1.565 1.626 0.061
HClO4 perchloric acid rOCl 1.641 1.701 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
SiF2 Silicon difluoride rFSi 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
BN boron nitride rBN 1.325 1.268 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.820 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
52 molecules.