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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 CCD/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.844 2.384
Mg2 Magnesium diatomic rMgMg 3.891 5.793 1.902
H2SO4 Sulfuric acid rOH 0.970 2.807 1.837
VO Vanadium monoxide rVO 1.589 0.739 -0.851
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
Ar2 Argon dimer rArAr 3.758 4.322 0.564
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.533 0.442
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.040 -0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.408 0.321
C3H3NO Oxazole rCH 1.075 1.392 0.317
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
K2 Potassium dimer rKK 3.905 4.164 0.258
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
LiK Lithium Potassium rLiK 3.270 3.444 0.174
CaH Calcium monohydride rHCa 2.003 2.167 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
C3H3NO Oxazole rCN 1.395 1.287 -0.108
C12H8 biphenylene rCC 1.524 1.421 -0.103
NaK Sodium Potassium rNaK 3.589 3.689 0.100
C12H8 biphenylene rCC 1.432 1.512 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
B2 Boron diatomic rBB 1.590 1.521 -0.069
C2 Carbon diatomic rCC 1.243 1.306 0.064
ScF Scandium monofluoride rFSc 1.788 1.850 0.063
GaCl3 Gallium trichloride rClGa 2.180 2.118 -0.062
TiCl Titanium Monochloride rClTi 2.265 2.326 0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
SiP Silicon monophosphide rSiP 2.078 2.017 -0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
SCl sulfur monochloride rSCl 1.975 2.027 0.051
SCl sulfur monochloride rSCl 1.975 2.027 0.051
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.080 0.050
52 molecules.