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

ortho iodotoluene   5837 ortho Iodotoluene

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5827 1-IodopropaneC3H7I
  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 Iodotoluene C7H7I
  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 iodideC2H3OI
  5846 Iodomethyl methyl etherC2H5OI
  5847 1-Iodo-2-propanoneC3H5OI


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
ortho Iodotoluene
 H=31.7 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39469112 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40460074 +1  117.9424455 +1    0.0000000 +0     1     2     0
  C     1.38866662 +1  121.2618550 +1    0.0037792 +1     3     1     2
  C     1.39630412 +1  121.2699697 +1   -0.0069822 +1     2     1     3
  C     1.39473454 +1  119.8688129 +1   -0.0079236 +1     4     3     1
  C     1.49105903 +1  125.8220724 +1  179.9988483 +1     1     2     5
  I     2.11877358 +1  122.1682648 +1 -179.9882880 +1     2     1     3
  H     1.08983838 +1  119.1567031 +1 -179.9950735 +1     3     1     2
  H     1.08929246 +1  120.1197781 +1  179.9934739 +1     4     3     1
  H     1.09135160 +1  121.4523535 +1  179.9961661 +1     5     2     1
  H     1.08869975 +1  120.1638360 +1  179.9980130 +1     6     4     3
  H     1.10211535 +1  110.9088372 +1  120.7840610 +1     7     1     2
  H     1.09544382 +1  115.4967440 +1    0.2563395 +1     7     1     2
  H     1.10211788 +1  110.8877333 +1 -120.2716467 +1     7     1     2