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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**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.689 2.229
Mg2 Magnesium diatomic rMgMg 3.891 5.308 1.418
VO Vanadium monoxide rVO 1.589 0.733 -0.856
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
Ne2 Neon dimer rNeNe 3.100 2.605 -0.495
Ar2 Argon dimer rArAr 3.758 4.222 0.464
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
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 1.412 0.325
C3H3NO Oxazole rCH 1.075 1.394 0.319
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
Al2 Aluminum diatomic rAlAl 2.701 2.957 0.256
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
B2 Boron diatomic rBB 1.590 1.398 -0.192
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
K2 Potassium dimer rKK 3.905 4.069 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
NO3 Nitrogen trioxide rNO 1.238 1.379 0.142
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
ClF3 Chlorine trifluoride rFCl 1.597 1.738 0.141
CaCl calcium monochloride rClCa 2.437 2.567 0.131
N2O3 Dinitrogen trioxide rNN 1.864 1.734 -0.130
CH3CH2O Ethoxy radical rCC 1.521 1.396 -0.125
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
CaH Calcium monohydride rHCa 2.003 2.118 0.115
CaH Calcium monohydride rHCa 2.003 2.118 0.115
C3H3NO Oxazole rCN 1.395 1.293 -0.103
C12H8 biphenylene rCC 1.524 1.423 -0.101
BC boron monocarbide rBC 1.491 1.391 -0.100
AlN Aluminum nitride rNAl 1.786 1.687 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.071 0.095
LiK Lithium Potassium rLiK 3.270 3.364 0.094
SiP Silicon monophosphide rSiP 2.078 1.988 -0.090
CuO Copper Monoxide rCuO 1.724 1.639 -0.085
CuF Copper monofluoride rCuF 1.745 1.663 -0.082
C12H8 biphenylene rCC 1.432 1.512 0.080
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
KCl Potassium Chloride rKCl 2.667 2.743 0.076
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
CaF Calcium monofluoride rFCa 1.967 2.041 0.074
C2 Carbon diatomic rCC 1.243 1.314 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
S2Cl2 Disulfur dichloride rSS 1.931 2.002 0.071
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
CuH Copper monohydride rHCu 1.463 1.396 -0.067
CuH Copper monohydride rHCu 1.463 1.396 -0.067
KH Potassium hydride rHK 2.243 2.306 0.064
SiP Silicon monophosphide rSiP 2.078 2.016 -0.062
NaLi lithium sodium rLiNa 2.889 2.950 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
TiCl Titanium Monochloride rClTi 2.265 2.321 0.056
CO Carbon monoxide rCO 1.128 1.182 0.054
HCF Fluoromethylene rCH 1.138 1.084 -0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BrO Bromine monoxide rOBr 1.718 1.771 0.053
79 molecules.