return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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 CID/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.763 2.303
Mg2 Magnesium diatomic rMgMg 3.891 4.810 0.920
Mg2 Magnesium diatomic rMgMg 3.891 4.810 0.920
VO Vanadium monoxide rVO 1.589 0.735 -0.854
CH3CH2SH ethanethiol rCH 1.095 1.818 0.723
Ar2 Argon dimer rArAr 3.758 4.473 0.715
Be2 Beryllium diatomic rBeBe 2.460 1.792 -0.668
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.085 -0.455
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
Al2 Aluminum diatomic rAlAl 2.701 2.265 -0.436
Al2 Aluminum diatomic rAlAl 2.701 2.265 -0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.087 -0.435
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.540 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.085 -0.411
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.397 0.310
C3H3NO Oxazole rCH 1.075 1.385 0.310
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
C4H8O2 1,3-Dioxane rCH 1.095 1.388 0.293
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
Al2 Aluminum diatomic rAlAl 2.701 2.986 0.285
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
C3H3NO Oxazole rCN 1.395 1.277 -0.118
ZnS Zinc sulfide rSZn 2.046 2.164 0.117
C12H8 biphenylene rCC 1.524 1.413 -0.111
AlN Aluminum nitride rNAl 1.786 1.679 -0.108
SiP Silicon monophosphide rSiP 2.078 1.972 -0.106
LiO lithium oxide rLiO 1.688 1.587 -0.101
C5H8O Cyclopentanone rCH 1.095 1.193 0.098
Si2 Silicon diatomic rSiSi 2.246 2.151 -0.095
BC boron monocarbide rBC 1.491 1.396 -0.095
K2 Potassium dimer rKK 3.905 3.999 0.093
LiK Lithium Potassium rLiK 3.270 3.359 0.089
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
C12H8 biphenylene rCC 1.432 1.504 0.072
C2 Carbon diatomic rCC 1.243 1.310 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.068
GaAs Gallium arsenide rGaAs 2.530 2.596 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
SiP Silicon monophosphide rSiP 2.078 2.016 -0.062
PS phosphorus sulfide rPS 1.900 1.838 -0.062
PS phosphorus sulfide rPS 1.900 1.838 -0.062
CuCl Copper monochloride rCuCl 2.051 2.112 0.061
H2O2 Hydrogen peroxide rOO 1.475 1.415 -0.060
H2O2 Hydrogen peroxide rOO 1.475 1.415 -0.060
GaCl3 Gallium trichloride rClGa 2.180 2.123 -0.057
Cu2 Copper dimer rCuCu 2.220 2.277 0.057
B2 Boron diatomic rBB 1.590 1.646 0.056
O3 Ozone rOO 1.278 1.224 -0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
CH2O2 Dioxirane rOO 1.516 1.462 -0.054
HCF Fluoromethylene rCH 1.138 1.085 -0.053
F2+ flourine diatomic cation rFF 1.322 1.269 -0.053
C3H8O2 1,3-Propanediol rCH 1.140 1.089 -0.051
LiCl- lithium chloride anion rLiCl 2.180 2.129 -0.051
B3N3H6 borazine rHN 1.050 0.999 -0.051
80 molecules.