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

acetyl iodide   5845 Acetyl iodide

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    #  Species Formula
  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
  5845 Acetyl iodide C2H3OI
  5846 Iodomethyl methyl etherC2H5OI
  5847 1-Iodo-2-propanoneC3H5OI
  5848 3-Iodo-2-butanoneC4H7OI
  5849 Benzoyl iodideC7H5OI
  5850 Nitrosyl iodideNOI
  5851 2-Iodobenzoic acidC7H5O2I
  5852 3-Iodobenzoic acidC7H5O2I
  5853 4-Iodobenzoic acidC7H5O2I
  5854 Li(I)O4I (HARCEI) (Geo)H20LiC8O4I
  5855 Li(I)O4I (HARCEI)H20LiC8O4I


ΔHf: -30.2 kcal/mol,     REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
  
 PULAY PM7
Acetyl iodide
 H=-30.2 HR=CATCH
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.48249497 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.10341104 +1  112.5942418 +1    0.0000000 +0     2     1     0
  H     1.10554077 +1  110.9605426 +1  119.7787999 +1     2     1     3
  H     1.10364225 +1  112.3536752 +1 -120.6052018 +1     2     1     3
  O     1.18830375 +1  126.7713977 +1 -120.9152378 +1     1     2     3
  I     2.20622031 +1  114.3132120 +1   59.1816627 +1     1     2     3