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

iodoethane   5823 Iodoethane

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5813 Iodine, atomI
  5814 Iodide, anionI
  5815 Hydrogen iodide (Geo)HI
  5816 Hydrogen iodideHI
  5817 Lithium iodide (Geo)LiI
  5818 Lithium iodideLiI
  5819 Beryllium iodide (Geo)BeI
  5820 Beryllium iodideBeI
  5821 Iodomethane (Geo)CH3I
  5822 Methyl iodideCH3I
  5823 Iodoethane C2H5I
  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


ΔHf: -2.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.9 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.
  
 NOINTER NOXYZ PM7
Iodoethane
 HR=C&P1970 I=9.34 IR=LLNBS82 D=1.91 H=-2. DR=NLM1967 S=73.13 CP=15.99
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.51573456 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.09831281 +1  112.7440574 +1    0.0000000 +0     2     1     0
  H     1.09854896 +1  112.6984190 +1  121.4731401 +1     2     1     3
  H     1.09961207 +1  110.4379518 +1 -119.3397998 +1     2     1     3
  H     1.10186014 +1  111.6795963 +1   58.6484917 +1     1     2     3
  H     1.10185403 +1  111.6794254 +1 -179.6096294 +1     1     2     3
  I     2.16921128 +1  112.2033687 +1  -60.4858424 +1     1     2     3