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

1-iodopropane   5827 1-Iodopropane

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    #  Species Formula
  5817 Lithium iodide (Geo)LiI
  5818 Lithium iodideLiI
  5819 Beryllium iodide (Geo)BeI
  5820 Beryllium iodideBeI
  5821 Iodomethane (Geo)CH3I
  5822 Methyl iodideCH3I
  5823 IodoethaneC2H5I
  5824 3-Iodo-1-propeneC3H5I
  5825 E-1-Iodo-1-propeneC3H5I
  5826 Z-1-Iodo-1-propeneC3H5I
  5827 1-Iodopropane C3H7I
  5828 2-IodopropaneC3H7I
  5829 1-Butyl iodideC4H9I
  5830 2-Iodo-2-methylpropaneC4H9I
  5831 Iodobenzene (Geo)C6H5I
  5832 IodobenzeneC6H5I
  5833 IodocyclohexaneC6H11I
  5834 Benzyl iodideC7H7I
  5835 m-IodotolueneC7H7I
  5836 o-IodotolueneC7H7I
  5837 ortho IodotolueneC7H7I


ΔHf: -7.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.0 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.3 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.
  
 PM7
1-Iodopropane
 H=-7.1 I=9.27 D=2.04 IR=LLNBS82 HR=C&P1970 DR=NLM1967
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53071150 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.52364355 +1  109.3776683 +1    0.0000000 +0     1     2     0
  H     1.10860145 +1  109.5029315 +1 -122.2258898 +1     1     2     3
  H     1.10859894 +1  109.4930582 +1  122.2104012 +1     1     2     3
  H     1.09707782 +1  110.9656216 +1  179.9136861 +1     2     1     3
  H     1.10148708 +1  111.5687803 +1   60.7574638 +1     3     1     2
  H     1.09607815 +1  111.7456139 +1  -60.4463126 +1     2     1     3
  H     1.09608852 +1  111.7562453 +1   60.2635438 +1     2     1     3
  H     1.10149439 +1  111.5788469 +1  -60.7562439 +1     3     1     2
  I     2.16742572 +1  112.3134930 +1  179.9945624 +1     3     1     2