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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.132 1.672
VO Vanadium monoxide rVO 1.589 0.731 -0.859
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
Mg2 Magnesium diatomic rMgMg 3.891 4.488 0.597
Ne2 Neon dimer rNeNe 3.100 2.542 -0.558
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.092 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
C3H3NO Oxazole rCH 1.075 1.391 0.316
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
Al2 Aluminum diatomic rAlAl 2.701 2.971 0.270
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
Ar2 Argon dimer rArAr 3.758 3.960 0.202
B2 Boron diatomic rBB 1.590 1.396 -0.194
Cu2 Copper dimer rCuCu 2.220 2.049 -0.170
Si2 Silicon diatomic rSiSi 2.246 2.079 -0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
N2O3 Dinitrogen trioxide rNN 1.864 1.711 -0.153
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
NaK Sodium Potassium rNaK 3.589 3.459 -0.130
K2 Potassium dimer rKK 3.905 4.032 0.127
ClF3 Chlorine trifluoride rFCl 1.597 1.714 0.118
ClF3 Chlorine trifluoride rFCl 1.597 1.714 0.118
CuO Copper Monoxide rCuO 1.724 1.613 -0.111
AlN Aluminum nitride rNAl 1.786 1.676 -0.111
C3H3NO Oxazole rCN 1.395 1.288 -0.107
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
BC boron monocarbide rBC 1.491 1.390 -0.101
CaH Calcium monohydride rHCa 2.003 2.093 0.090
CaH Calcium monohydride rHCa 2.003 2.093 0.090
CaCl calcium monochloride rClCa 2.437 2.527 0.090
SiP Silicon monophosphide rSiP 2.078 1.988 -0.089
Na2 Sodium diatomic rNaNa 3.079 3.167 0.088
CuF Copper monofluoride rCuF 1.745 1.664 -0.080
FNO Nitrosyl fluoride rNF 1.512 1.432 -0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
SiP Silicon monophosphide rSiP 2.078 2.004 -0.074
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
C2 Carbon diatomic rCC 1.243 1.311 0.068
C2 Carbon diatomic rCC 1.243 1.311 0.068
BrNO Nitrosyl bromide rNBr 2.140 2.077 -0.063
NaLi lithium sodium rLiNa 2.889 2.951 0.062
CuH Copper monohydride rHCu 1.463 1.401 -0.062
CuH Copper monohydride rHCu 1.463 1.401 -0.062
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
GaAs Gallium arsenide rGaAs 2.530 2.473 -0.057
CuCl Copper monochloride rCuCl 2.051 1.995 -0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
As4 Arsenic tetramer rAsAs 2.435 2.381 -0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
TiCl Titanium Monochloride rClTi 2.265 2.315 0.050
67 molecules.