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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 QCISD/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.257 4.829
Be2 Beryllium diatomic rBeBe 2.460 5.092 2.632
C12H8 biphenylene rCC 1.370 2.902 1.532
Mg2 Magnesium diatomic rMgMg 3.891 5.188 1.298
C12H8 biphenylene rCC 1.372 2.456 1.084
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
Be2 Beryllium diatomic rBeBe 2.460 2.034 -0.426
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.282
Ne2 Neon dimer rNeNe 3.100 2.831 -0.269
Si2 Silicon diatomic rSiSi 2.246 2.077 -0.169
CH3CH2O Ethoxy radical rCC 1.521 1.381 -0.140
ZnS Zinc sulfide rSZn 2.046 2.170 0.123
N2O3 Dinitrogen trioxide rNN 1.864 1.751 -0.113
C12H8 biphenylene rCC 1.524 1.429 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
C12H8 biphenylene rCC 1.432 1.516 0.084
CO Carbon monoxide rCO 1.128 1.213 0.084
K2 Potassium dimer rKK 3.905 3.989 0.083
C2 Carbon diatomic rCC 1.243 1.323 0.081
AlN Aluminum nitride rNAl 1.786 1.710 -0.076
BN boron nitride rBN 1.325 1.251 -0.074
BN boron nitride rBN 1.325 1.251 -0.074
S2Cl2 Disulfur dichloride rSS 1.931 2.000 0.069
ClFO3 Perchloryl fluoride rFCl 1.598 1.667 0.069
B2 Boron diatomic rBB 1.590 1.650 0.060
BrO Bromine monoxide rOBr 1.718 1.777 0.059
B2 Boron diatomic rBB 1.590 1.533 -0.057
B2 Boron diatomic rBB 1.590 1.533 -0.057
MgO magnesium oxide rMgO 1.749 1.806 0.057
GeF Germanium monofluoride rFGe 1.745 1.800 0.055
SCl sulfur monochloride rSCl 1.975 2.029 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
SCl sulfur monochloride rSCl 1.975 2.029 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
LiCl- lithium chloride anion rLiCl 2.180 2.128 -0.052
PCl5 Phosphorus pentachloride rPCl 2.214 2.162 -0.052
NaLi lithium sodium rLiNa 2.889 2.940 0.051
Se2 Selenium diatomic rSeSe 2.166 2.217 0.051
ClS2 Sulfur chloride rSCl 2.071 2.121 0.050
CaCl calcium monochloride rClCa 2.437 2.487 0.050
41 molecules.