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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 PBEPBE/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.251 4.823
C5H8 1,4-Pentadiene rCH 1.110 5.605 4.495
C5H8 1,4-Pentadiene rCC 1.511 4.765 3.254
C5H8 1,4-Pentadiene rCC 1.339 3.563 2.224
CH3CH(NH2)COOH Alanine rCN 1.471 3.422 1.951
C12H8 biphenylene rCC 1.370 2.902 1.532
C12H8 biphenylene rCC 1.372 2.460 1.088
Ne2 Neon dimer rNeNe 3.100 2.449 -0.651
CH3CH(NH2)COOH Alanine rCC 1.509 0.975 -0.534
C4H6O2 2,3-Butanedione rCH 1.114 1.556 0.442
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.524 0.432
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
Mg2 Magnesium diatomic rMgMg 3.891 3.479 -0.412
Mg2 Magnesium diatomic rMgMg 3.891 3.479 -0.412
Al2 Aluminum diatomic rAlAl 2.701 3.070 0.369
CH3CH(NH2)COOH Alanine rCC 1.544 1.909 0.365
CH3CH(NH2)COOH Alanine rCO 1.192 1.540 0.348
C4H8O2 1,3-Dioxane rCH 1.095 1.411 0.316
Be2 Beryllium diatomic rBeBe 2.460 2.162 -0.298
Cu2 Copper dimer rCuCu 2.220 2.003 -0.216
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
B2 Boron diatomic rBB 1.590 1.379 -0.211
Si2 Silicon diatomic rSiSi 2.246 2.067 -0.179
CH3CH2O Ethoxy radical rCC 1.521 1.352 -0.169
CH3CH(NH2)COOH Alanine rCO 1.347 1.212 -0.135
Ne2+ Neon dimer cation rNeNe 1.765 1.888 0.123
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
CuCl Copper monochloride rCuCl 2.051 1.944 -0.107
CuO Copper Monoxide rCuO 1.724 1.622 -0.103
ClNO2 Nitryl chloride rNCl 1.840 1.938 0.098
K2 Potassium dimer rKK 3.905 4.003 0.098
CaH Calcium monohydride rHCa 2.003 2.098 0.096
CaH Calcium monohydride rHCa 2.003 2.098 0.096
He2+ helium dimer cation rHeHe 1.081 1.176 0.095
CuF Copper monofluoride rCuF 1.745 1.651 -0.094
C12H8 biphenylene rCC 1.524 1.430 -0.094
CO Carbon monoxide rCO 1.128 1.219 0.091
C2 Carbon diatomic rCC 1.243 1.321 0.078
CaCl calcium monochloride rClCa 2.437 2.514 0.077
ClFO3 Perchloryl fluoride rFCl 1.598 1.673 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.105 0.075
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
Li2 Lithium diatomic rLiLi 2.673 2.745 0.072
BHCl2 Borane, dichloro- rBH 1.130 1.194 0.064
PCl5 Phosphorus pentachloride rPCl 2.214 2.150 -0.064
N2O3 Dinitrogen trioxide rNN 1.864 1.927 0.063
N2O4 Dinitrogen tetroxide rNN 1.782 1.843 0.061
HCO Formyl radical rCH 1.080 1.140 0.060
HClO4 perchloric acid rOCl 1.641 1.701 0.060
NaK Sodium Potassium rNaK 3.589 3.531 -0.058
CHF2Cl difluorochloromethane rCCl 1.747 1.804 0.057
HPO HPO rPH 1.433 1.490 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
B2 Boron diatomic rBB 1.590 1.536 -0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
ZnS Zinc sulfide rSZn 2.046 1.993 -0.054
MgOH magnesium hydroxide rMgO 1.767 1.821 0.054
HN3 hydrogen azide rNH 0.975 1.028 0.053
CH3O Methoxy radical rCO 1.405 1.353 -0.052
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
SOCl2 thionyl chloride rSCl 2.076 2.127 0.051
S2Cl2 Disulfur dichloride rSCl 2.057 2.107 0.050
68 molecules.