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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.856 2.396
Mg2 Magnesium diatomic rMgMg 3.891 5.842 1.952
H2SO4 Sulfuric acid rOH 0.970 2.811 1.841
VO Vanadium monoxide rVO 1.589 0.781 -0.808
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
Ar2 Argon dimer rArAr 3.758 4.318 0.560
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.051 -0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.410 0.323
C3H3NO Oxazole rCH 1.075 1.394 0.319
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
K2 Potassium dimer rKK 3.905 4.192 0.287
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.276 0.236
CaH Calcium monohydride rHCa 2.003 2.174 0.171
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.166
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.166
Na2 Sodium diatomic rNaNa 3.079 3.242 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
C3H3NO Oxazole rCN 1.395 1.289 -0.107
C12H8 biphenylene rCC 1.524 1.423 -0.101
C12H8 biphenylene rCC 1.432 1.512 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C2 Carbon diatomic rCC 1.243 1.310 0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
ScF Scandium monofluoride rFSc 1.788 1.850 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
TiCl Titanium Monochloride rClTi 2.265 2.319 0.055
SCl sulfur monochloride rSCl 1.975 2.029 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
50 molecules.