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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 5.070 2.610
Mg2 Magnesium diatomic rMgMg 3.891 5.184 1.293
VO Vanadium monoxide rVO 1.589 0.736 -0.853
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.534 0.443
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
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 1.012 -0.382
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 1.416 0.329
Ar2 Argon dimer rArAr 3.758 4.085 0.327
C3H3NO Oxazole rCH 1.075 1.396 0.321
C4H8O2 1,3-Dioxane rCH 1.095 1.408 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
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 2.945 0.244
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
B2 Boron diatomic rBB 1.590 1.400 -0.190
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
FO Oxygen monofluoride rFO 1.354 1.526 0.172
K2 Potassium dimer rKK 3.905 4.066 0.161
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
NO3 Nitrogen trioxide rNO 1.238 1.379 0.142
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CaOH Calcium monohydroxide rOCa 1.976 2.111 0.135
CaF Calcium monofluoride rFCa 1.967 2.092 0.125
CH3CH2O Ethoxy radical rCC 1.521 1.398 -0.123
C5H8O Cyclopentanone rCH 1.095 1.215 0.120
N2O3 Dinitrogen trioxide rNN 1.864 1.747 -0.117
CaH Calcium monohydride rHCa 2.003 2.117 0.115
CaH Calcium monohydride rHCa 2.003 2.117 0.115
C3H3NO Oxazole rCN 1.395 1.294 -0.101
C12H8 biphenylene rCC 1.524 1.424 -0.100
LiK Lithium Potassium rLiK 3.270 3.368 0.098
KCl Potassium Chloride rKCl 2.667 2.762 0.096
BC boron monocarbide rBC 1.491 1.396 -0.095
AlN Aluminum nitride rNAl 1.786 1.692 -0.094
KF Potassium Fluoride rKF 2.171 2.262 0.091
SiP Silicon monophosphide rSiP 2.078 1.988 -0.089
KBr Potassium Bromide rKBr 2.821 2.907 0.086
Na2 Sodium diatomic rNaNa 3.079 3.160 0.081
C12H8 biphenylene rCC 1.432 1.513 0.081
Si2 Silicon diatomic rSiSi 2.246 2.166 -0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
C2 Carbon diatomic rCC 1.243 1.315 0.072
C2 Carbon diatomic rCC 1.243 1.315 0.072
Cu2 Copper dimer rCuCu 2.220 2.291 0.071
S2Cl2 Disulfur dichloride rSS 1.931 2.002 0.071
B2 Boron diatomic rBB 1.590 1.525 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
KH Potassium hydride rHK 2.243 2.307 0.064
NaLi lithium sodium rLiNa 2.889 2.953 0.064
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
SiP Silicon monophosphide rSiP 2.078 2.015 -0.063
HCF Fluoromethylene rCH 1.138 1.083 -0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
GeF Germanium monofluoride rFGe 1.745 1.799 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
AlN Aluminum nitride rNAl 1.786 1.838 0.052
AlN Aluminum nitride rNAl 1.786 1.838 0.052
LiBr Lithium Bromide rLiBr 2.170 2.221 0.051
82 molecules.