PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

benzyl iodide   5834 Benzyl iodide

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5824 3-Iodo-1-propeneC3H5I
  5825 E-1-Iodo-1-propeneC3H5I
  5826 Z-1-Iodo-1-propeneC3H5I
  5827 1-IodopropaneC3H7I
  5828 2-IodopropaneC3H7I
  5829 1-Butyl iodideC4H9I
  5830 2-Iodo-2-methylpropaneC4H9I
  5831 Iodobenzene (Geo)C6H5I
  5832 IodobenzeneC6H5I
  5833 IodocyclohexaneC6H11I
  5834 Benzyl iodide C7H7I
  5835 m-IodotolueneC7H7I
  5836 o-IodotolueneC7H7I
  5837 ortho IodotolueneC7H7I
  5838 p-IodotolueneC7H7I
  5839 1-IodonaphthaleneC10H7I
  5840 2-IodonaphthaleneC10H7I
  5841 Cyanogen iodideCNI
  5842 Li(I)N3I (JEPRUR) (Geo)H15LiC15N3I
  5843 Li(I)N3I (JEPRUR)H15LiC15N3I
  5844 Iodine oxideOI


ΔHf: 25.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.9 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.
  
 SYMMETRY PM7
Benzyl iodide
 H=25.1 HR=C&P1970 I=8.91 IR=LLNBS82
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.79041305 +1    0.0000000 +0    0.0000000 +0     1     0     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     2     1     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     1     2     3
  C     1.39393172 +1   59.9811475 +1    0.0000000 +0     1     2     3
  C     1.39393172 +0   59.9811475 +0  180.0000000 +0     1     2     3
  C     1.39744063 +1   59.9149869 +1    0.0000000 +0     2     1     4
  C     1.39744063 +0   59.9149869 +0  180.0000000 +0     2     1     4
  H     1.08832522 +1   90.0000000 +0  180.0000000 +0     1     4     2
  H     1.08874067 +1  120.0014506 +1  180.0000000 +0     5     1     2
  H     1.08874067 +0  120.0014506 +0  180.0000000 +0     6     1     2
  H     1.08845270 +1  120.1445491 +1  180.0000000 +0     7     2     1
  H     1.08845270 +0  120.1445491 +0  180.0000000 +0     8     2     1
  C     1.48608274 +1   90.0000000 +0  180.0000000 +0     2     3     1
  H     1.10326625 +1  112.7756863 +1  151.2970062 +1    14     2     3
  I     2.17271170 +1  110.3031669 +1  -89.9451994 +1    14     2     3
  H     1.10327582 +1  112.7819158 +1   28.8242005 +1    14     2     3