Accuracy

o-iodotoluene   5835 o-Iodotoluene

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    #  Species Formula
  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
  5832 IodocyclohexaneC6H11I
  5833 Benzyl iodideC7H7I
  5834 m-IodotolueneC7H7I
  5835 o-Iodotoluene C7H7I
  5836 ortho IodotolueneC7H7I
  5837 p-IodotolueneC7H7I
  5838 1-IodonaphthaleneC10H7I
  5839 2-IodonaphthaleneC10H7I
  5840 Cyanogen iodideCNI
  5841 Li(I)N3I (JEPRUR) (Geo)H15LiC15N3I
  5842 Li(I)N3I (JEPRUR)H15LiC15N3I
  5843 Iodine oxideOI
  5844 Acetyl iodideC2H3OI
  5845 Iodomethyl methyl etherC2H5OI


ΔHf: 31.7 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
o-Iodotoluene
 H=31.7 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39264467 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39334620 +1  119.5484574 +1    0.0000000 +0     2     1     0
  C     1.39685727 +1  121.4120524 +1    0.0086398 +1     3     2     1
  C     1.40087090 +1  118.1327163 +1   -0.0228592 +1     4     3     2
  C     1.39093774 +1  120.9648233 +1    0.0249111 +1     5     4     3
  I     2.11816862 +1  117.3859516 +1  179.9996661 +1     3     2     4
  H     2.16705786 +1  151.3635753 +1  179.8428203 +1     4     3     5
  H     1.76097756 +1   65.7013489 +1  -33.2893433 +1     8     4     3
  C     1.09983794 +1   39.3926494 +1   33.6009230 +1     8     4     9
  H     1.08941177 +1  119.5360938 +1 -179.9977878 +1     5     4     6
  H     1.08945816 +1  119.9699089 +1  179.9993856 +1     6     5     4
  H     1.10139895 +1  106.3463682 +1  122.9161024 +1    10     8     4
  H     1.09095878 +1  118.8815518 +1  179.9936807 +1     2     1     3
  H     1.08870818 +1  119.8812501 +1 -179.9901710 +1     1     2     3