Accuracy

iodobenzene   5831 Iodobenzene

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    #  Species Formula
  5821 IodoethaneC2H5I
  5822 3-Iodo-1-propeneC3H5I
  5823 E-1-Iodo-1-propeneC3H5I
  5824 Z-1-Iodo-1-propeneC3H5I
  5825 1-IodopropaneC3H7I
  5826 2-IodopropaneC3H7I
  5827 1-Butyl iodideC4H9I
  5828 2-Iodo-2-methylpropaneC4H9I
  5829 tert-Butyl iodideC4H9I
  5830 Iodobenzene (Geo)C6H5I
  5831 Iodobenzene C6H5I
  5832 IodocyclohexaneC6H11I
  5833 Benzyl iodideC7H7I
  5834 m-IodotolueneC7H7I
  5835 o-IodotolueneC7H7I
  5836 ortho IodotolueneC7H7I
  5837 p-IodotolueneC7H7I
  5838 1-IodonaphthaleneC10H7I
  5839 2-IodonaphthaleneC10H7I
  5840 Cyanogen iodideCNI
  5841 Li(I)N3I (JEPRUR) (Geo)H15LiC15N3I


ΔHf: 39.4 kcal/mol,     REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Dipole: 1.7 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 8.7 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 UHF PM7
Iodobenzene
 H=39.4 HR=CATCH 1 I=8.7 IR=LLNBS82 D=1.70 DR=NLM1967
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39221921 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39175258 +1  121.5028026 +1    0.0000000 +0     2     1     0
  C     1.39460233 +1  118.9666937 +1    0.0000000 +0     3     2     1
  C     1.39350926 +1  120.2733055 +1    0.0000000 +0     4     3     2
  C     1.39369007 +1  120.0299299 +1    0.0000000 +0     5     4     3
  H     1.08973971 +1  119.4061988 +1  180.0000000 +0     1     6     5
  H     1.08921499 +1  119.9635235 +1  180.0000000 +0     5     6     1
  I     2.11550853 +1  119.2205611 +1  180.0000000 +0     2     1     6
  H     1.08975691 +1  119.6708121 +1  180.0000000 +0     6     1     2
  H     1.09005443 +1  121.7265857 +1  180.0000000 +0     3     2     1
  H     1.08967603 +1  119.6808860 +1  180.0000000 +0     4     3     2