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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 PBE1PBE/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.757 -0.832
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.100 -0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.314
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.398 0.311
C3H3NO Oxazole rCH 1.075 1.385 0.310
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.302 0.262
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.161
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
Ar2 Argon dimer rArAr 3.758 3.875 0.117
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
C3H3NO Oxazole rCN 1.395 1.291 -0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
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
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
SiF3 Silicon trifluoride radical rFSi 1.565 1.632 0.067
B2 Boron diatomic rBB 1.590 1.654 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.825 0.060
B2 Boron diatomic rBB 1.590 1.532 -0.058
HClO4 perchloric acid rOCl 1.404 1.460 0.056
AlCl Aluminum monochloride rAlCl 2.130 2.185 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
BN boron nitride rBN 1.325 1.271 -0.054
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
F2SO Thionyl Fluoride rFS 1.585 1.639 0.054
48 molecules.