Accuracy

p-iodotoluene   5837 p-Iodotoluene

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

    

    #  Species Formula
  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-IodotolueneC7H7I
  5836 ortho IodotolueneC7H7I
  5837 p-Iodotoluene C7H7I
  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
  5846 1-Iodo-2-propanoneC3H5OI
  5847 3-Iodo-2-butanoneC4H7OI


ΔHf: 29.1 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
p-Iodotoluene
 H=29.1 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39131707 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39379072 +1  119.1310169 +1    0.0000000 +0     2     1     0
  C     1.39647091 +1  120.3892347 +1    0.0386390 +1     3     2     1
  C     1.39824774 +1  119.6071423 +1    0.0058535 +1     4     3     2
  C     1.39234373 +1  120.4792726 +1   -0.0157948 +1     5     4     3
  I     2.11416288 +1  119.3499621 +1  179.9876430 +1     1     2     3
  H     2.15072699 +1  131.2141951 +1 -147.0870294 +1     4     3     5
  H     1.76958576 +1   65.6845414 +1 -112.5493530 +1     8     4     3
  C     1.10048732 +1   36.5031856 +1   36.9732753 +1     9     8     4
  H     1.08901991 +1  119.8351387 +1  179.9935453 +1     5     4     6
  H     1.09030502 +1  119.2294520 +1  179.9963063 +1     6     5     4
  H     1.09840010 +1  106.9900419 +1  114.3451844 +1    10     9     8
  H     1.08887129 +1  119.5506258 +1  179.9899691 +1     3     2     4
  H     1.09046672 +1  121.7131918 +1 -179.9894366 +1     2     1     3