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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 MP3/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.235 4.807
Be2 Beryllium diatomic rBeBe 2.460 4.016 1.556
C12H8 biphenylene rCC 1.370 2.894 1.524
C12H8 biphenylene rCC 1.372 2.449 1.077
FO2 Dioxygen monofluoride rFO 1.649 2.701 1.052
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.351 0.921
Ne2 Neon dimer rNeNe 3.100 2.603 -0.497
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.536 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
Mg2 Magnesium diatomic rMgMg 3.891 4.245 0.354
Mg2 Magnesium diatomic rMgMg 3.891 4.245 0.354
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
Al2 Aluminum diatomic rAlAl 2.701 2.965 0.264
B2 Boron diatomic rBB 1.590 1.382 -0.208
Si2 Silicon diatomic rSiSi 2.246 2.059 -0.187
K2 Potassium dimer rKK 3.905 4.057 0.152
CaH Calcium monohydride rHCa 2.003 2.137 0.134
N2O3 Dinitrogen trioxide rNN 1.864 1.735 -0.129
CH3CH2O Ethoxy radical rCC 1.521 1.395 -0.126
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
N2O4 Dinitrogen tetroxide rNN 1.782 1.676 -0.106
BC boron monocarbide rBC 1.491 1.389 -0.102
C12H8 biphenylene rCC 1.524 1.424 -0.100
Li2 Lithium diatomic rLiLi 2.673 2.759 0.086
Li2 Lithium diatomic rLiLi 2.673 2.759 0.086
KH Potassium hydride rHK 2.243 2.326 0.084
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
C12H8 biphenylene rCC 1.432 1.512 0.080
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
He2+ helium dimer cation rHeHe 1.081 1.158 0.077
KCl Potassium Chloride rKCl 2.667 2.741 0.075
NaLi lithium sodium rLiNa 2.889 2.963 0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
PCl5 Phosphorus pentachloride rPCl 2.214 2.146 -0.068
PS phosphorus sulfide rPS 1.900 1.832 -0.068
S2Cl2 Disulfur dichloride rSS 1.931 1.998 0.067
B2 Boron diatomic rBB 1.590 1.524 -0.066
B2 Boron diatomic rBB 1.590 1.524 -0.066
MgO magnesium oxide rMgO 1.749 1.811 0.062
FNO Nitrosyl fluoride rNF 1.512 1.452 -0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
CuH Copper monohydride rHCu 1.463 1.409 -0.053
CuH Copper monohydride rHCu 1.463 1.409 -0.053
BrO Bromine monoxide rOBr 1.718 1.771 0.053
CO Carbon monoxide rCO 1.128 1.181 0.052
AlO Aluminum monoxide rAlO 1.618 1.668 0.051
HCF Fluoromethylene rCH 1.138 1.088 -0.050
55 molecules.