return to home page

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 PBEPBE/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.243 4.815
C12H8 biphenylene rCC 1.370 2.895 1.525
C12H8 biphenylene rCC 1.372 2.454 1.082
C4H6O2 2,3-Butanedione rCH 1.114 1.556 0.442
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
Mg2 Magnesium diatomic rMgMg 3.891 3.502 -0.389
Mg2 Magnesium diatomic rMgMg 3.891 3.502 -0.389
Al2 Aluminum diatomic rAlAl 2.701 3.080 0.379
C4H8O2 1,3-Dioxane rCH 1.095 1.413 0.318
Be2 Beryllium diatomic rBeBe 2.460 2.148 -0.312
Ne2 Neon dimer rNeNe 3.100 2.796 -0.304
B2 Boron diatomic rBB 1.590 1.373 -0.217
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
Si2 Silicon diatomic rSiSi 2.246 2.069 -0.177
CH3CH2O Ethoxy radical rCC 1.521 1.351 -0.170
Ne2+ Neon dimer cation rNeNe 1.765 1.931 0.166
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
ClNO2 Nitryl chloride rNCl 1.840 1.941 0.101
C12H8 biphenylene rCC 1.524 1.426 -0.098
ClFO3 Perchloryl fluoride rFCl 1.598 1.696 0.098
He2+ helium dimer cation rHeHe 1.081 1.176 0.095
CO Carbon monoxide rCO 1.128 1.214 0.086
N2O4 Dinitrogen tetroxide rNN 1.782 1.859 0.077
HClO4 perchloric acid rOCl 1.641 1.716 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.105 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
Si2 Silicon diatomic rSiSi 2.246 2.175 -0.071
C2 Carbon diatomic rCC 1.243 1.314 0.071
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
CH3NO3 Methyl nitrate rNO 1.402 1.464 0.062
NaOH sodium hydroxide rNaO 1.950 2.011 0.061
BHCl2 Borane, dichloro- rBH 1.130 1.191 0.061
SO2F2 Sulfuryl fluoride rFS 1.530 1.591 0.061
MgOH magnesium hydroxide rMgO 1.767 1.828 0.061
ClS2 Sulfur chloride rSCl 2.071 2.131 0.060
SOCl2 thionyl chloride rSCl 2.076 2.136 0.060
BrF5 bromine pentafluoride rFBr 1.689 1.749 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.531 -0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
H2SO4 Sulfuric acid rSO 1.574 1.631 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
HPO HPO rPH 1.433 1.490 0.057
PCl5 Phosphorus pentachloride rPCl 2.214 2.158 -0.056
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.469 0.055
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.836 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
CH3ONO Methyl nitrite rNO 1.398 1.451 0.053
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
HClO4 perchloric acid rOCl 1.404 1.457 0.053
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
SF4 Sulfur tetrafluoride rSF 1.545 1.597 0.052
CH3O Methoxy radical rCO 1.405 1.353 -0.052
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.855 0.052
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.458 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
62 molecules.