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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
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
GaP Gallium monophosphide rPGa 2.450 2.099 -0.351
GaP Gallium monophosphide rPGa 2.450 2.099 -0.351
GaP Gallium monophosphide rPGa 2.450 2.099 -0.351
GaP Gallium monophosphide rPGa 2.450 2.099 -0.351
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
AlP Aluminum monophosphide rAlP 2.400 2.082 -0.318
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
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
Ar2 Argon dimer rArAr 3.758 3.960 0.202
B2 Boron diatomic rBB 1.590 1.396 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.260 2.082 -0.178
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
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
GaP Gallium monophosphide rPGa 2.250 2.099 -0.151
GaP Gallium monophosphide rPGa 2.250 2.099 -0.151
GaP Gallium monophosphide rPGa 2.250 2.099 -0.151
GaP Gallium monophosphide rPGa 2.250 2.099 -0.151
GaP Gallium monophosphide rPGa 2.240 2.099 -0.141
GaP Gallium monophosphide rPGa 2.240 2.099 -0.141
GaP Gallium monophosphide rPGa 2.240 2.099 -0.141
GaP Gallium monophosphide rPGa 2.240 2.099 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
GaP Gallium monophosphide rPGa 2.110 2.242 0.132
GaP Gallium monophosphide rPGa 2.110 2.242 0.132
GaP Gallium monophosphide rPGa 2.110 2.242 0.132
GaP Gallium monophosphide rPGa 2.110 2.242 0.132
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
C12H8 biphenylene rCC 1.524 1.422 -0.102
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
VO Vanadium monoxide rVO 1.589 1.510 -0.079
C12H8 biphenylene rCC 1.432 1.510 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
SiP Silicon monophosphide rSiP 2.078 2.004 -0.074
FNO2 Nitryl fluoride rNF 1.467 1.396 -0.071
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
SiC silicon monocarbide rCSi 1.722 1.658 -0.064
SiC silicon monocarbide rCSi 1.722 1.658 -0.064
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
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
TiCl Titanium Monochloride rClTi 2.265 2.315 0.050
105 molecules.