Accuracy

iodoethane   5821 Iodoethane

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  5811 Iodine, atomI
  5812 Iodide, anionI
  5813 Hydrogen iodide (Geo)HI
  5814 Hydrogen iodideHI
  5815 Lithium iodide (Geo)LiI
  5816 Lithium iodideLiI
  5817 Beryllium iodide (Geo)BeI
  5818 Beryllium iodideBeI
  5819 Iodomethane (Geo)CH3I
  5820 Methyl iodideCH3I
  5821 Iodoethane C2H5I
  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 IodobenzeneC6H5I


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