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IV.D.7. (XVIII.A.2.)

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 CCSD/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.242 4.814
Be2 Beryllium diatomic rBeBe 2.460 4.952 2.492
CH3CH2OH Ethanol rOH 0.971 3.336 2.365
CH3NHCH3 Dimethylamine rCH 1.084 3.364 2.280
MgOH magnesium hydroxide rOH 0.940 2.621 1.681
CH3CH2NH2 Ethylamine rNH 1.052 2.692 1.640
LiOH lithium hydroxide rOH 0.969 2.558 1.589
C12H8 biphenylene rCC 1.370 2.896 1.526
C3H4 cyclopropene rCH 1.088 2.492 1.404
Mg2 Magnesium diatomic rMgMg 3.891 2.590 -1.300
Mg2 Magnesium diatomic rMgMg 3.891 2.590 -1.300
C3H4 cyclopropene rCH 1.072 2.319 1.247
HBO Boron hydride oxide rBO 1.200 2.385 1.185
C12H8 biphenylene rCC 1.372 2.451 1.079
HCO Formyl radical rCO 1.198 2.045 0.847
Na2Cl2 Disodium dichloride rNaCl 2.584 3.257 0.673
Be2 Beryllium diatomic rBeBe 2.460 1.798 -0.662
Ne2 Neon dimer rNeNe 3.100 2.601 -0.499
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
C4H8O2 1,3-Dioxane rCH 1.095 1.408 0.313
Al2 Aluminum diatomic rAlAl 2.701 2.961 0.260
Al2 Aluminum diatomic rAlAl 2.701 2.496 -0.205
K2 Potassium dimer rKK 3.905 4.097 0.192
B2 Boron diatomic rBB 1.590 1.406 -0.184
Si2 Silicon diatomic rSiSi 2.246 2.079 -0.167
CaH Calcium monohydride rHCa 2.003 2.152 0.149
FO2 Dioxygen monofluoride rFO 1.649 1.511 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
N2O3 Dinitrogen trioxide rNN 1.864 1.748 -0.116
CuO Copper Monoxide rCuO 1.724 1.618 -0.106
KH Potassium hydride rHK 2.243 2.348 0.105
C12H8 biphenylene rCC 1.524 1.425 -0.099
NO3 Nitrogen trioxide rNO 1.238 1.336 0.098
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
AlN Aluminum nitride rNAl 1.786 1.692 -0.095
CO Carbon monoxide rCO 1.128 1.220 0.092
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
C12H8 biphenylene rCC 1.432 1.513 0.081
KCl Potassium Chloride rKCl 2.667 2.743 0.077
C2 Carbon diatomic rCC 1.243 1.319 0.076
Si2 Silicon diatomic rSiSi 2.246 2.171 -0.075
LiO lithium oxide rLiO 1.688 1.617 -0.071
S2Cl2 Disulfur dichloride rSS 1.931 1.999 0.068
CuF Copper monofluoride rCuF 1.745 1.678 -0.067
NaLi lithium sodium rLiNa 2.889 2.953 0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
CH3CH2NH2 Ethylamine rCC 1.531 1.470 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
BrO Bromine monoxide rOBr 1.718 1.777 0.059
HNO2 Nitrous acid rNO 1.442 1.383 -0.059
LiH Lithium Hydride rLiH 1.595 1.654 0.059
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
NaH sodium hydride rNaH 1.887 1.939 0.052
NaH sodium hydride rNaH 1.887 1.939 0.052
ClFO3 Perchloryl fluoride rFCl 1.598 1.650 0.052
HClO4 perchloric acid rOCl 1.404 1.454 0.050
60 molecules.