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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 CCSD=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.588 2.128
Mg2 Magnesium diatomic rMgMg 3.891 4.870 0.980
VO Vanadium monoxide rVO 1.589 0.764 -0.826
CH3CH2SH ethanethiol rCH 1.095 1.842 0.747
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3CH2SH ethanethiol rCH 1.089 1.531 0.442
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.526 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.100 -0.396
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.420 0.333
C3H3NO Oxazole rCH 1.075 1.403 0.328
CH3CH2SH ethanethiol rCC 1.528 1.842 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.529 0.304
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.308 0.268
Ar2 Argon dimer rArAr 3.758 4.018 0.260
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.113 -0.127
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
Na2 Sodium diatomic rNaNa 3.079 3.193 0.115
C3H3NO Oxazole rCN 1.395 1.301 -0.095
C2 Carbon diatomic rCC 1.243 1.332 0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
B2 Boron diatomic rBB 1.590 1.664 0.074
AlCl Aluminum monochloride rAlCl 2.130 2.204 0.074
BeCl2 Beryllium chloride rBeCl 1.750 1.815 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
SCl sulfur monochloride rSCl 1.975 2.039 0.063
SCl sulfur monochloride rSCl 1.975 2.039 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
SiF3 Silicon trifluoride radical rFSi 1.565 1.625 0.060
F2SO Thionyl Fluoride rFS 1.585 1.644 0.058
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
GaCl Gallium monochloride rClGa 2.202 2.259 0.058
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
AlC Aluminum carbide rCAl 1.955 2.010 0.055
SF Monosulfur monofluoride rSF 1.599 1.652 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.081 0.051
SiH2Cl2 dichlorosilane rSiCl 2.033 2.084 0.051
51 molecules.