Accuracy

TERT-BUTYL IODIDE   5829 tert-Butyl iodide

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

    

    #  Species Formula
  5819 Iodomethane (Geo)CH3I
  5820 Methyl iodideCH3I
  5821 IodoethaneC2H5I
  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 iodide C4H9I
  5830 Iodobenzene (Geo)C6H5I
  5831 IodobenzeneC6H5I
  5832 IodocyclohexaneC6H11I
  5833 Benzyl iodideC7H7I
  5834 m-IodotolueneC7H7I
  5835 o-IodotolueneC7H7I
  5836 ortho IodotolueneC7H7I
  5837 p-IodotolueneC7H7I
  5838 1-IodonaphthaleneC10H7I
  5839 2-IodonaphthaleneC10H7I


ΔHf: -17.2 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
tert-Butyl iodide
 H=-17.2 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52509184 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.52506732 +1  110.7577349 +1    0.0000000 +0     1     2     0
  C     1.52482242 +1  110.8942310 +1 -123.4315439 +1     1     2     3
  I     2.22559290 +1  108.0112397 +1 -118.3246256 +1     1     2     4
  H     1.09769590 +1  112.7087812 +1  -57.1013403 +1     2     1     3
  H     1.09792437 +1  112.7164462 +1 -121.6964095 +1     2     1     6
  H     1.09928113 +1  110.3237639 +1 -119.1577373 +1     2     1     7
  H     1.09764759 +1  112.7589871 +1  178.9158006 +1     3     1     2
  H     1.09804646 +1  112.5512293 +1 -121.5452749 +1     3     1     9
  H     1.09892347 +1  110.4316759 +1 -119.2209698 +1     3     1    10
  H     1.09764763 +1  112.7997357 +1 -178.5926997 +1     4     1     2
  H     1.09818343 +1  112.5143621 +1  121.4865019 +1     4     1    12
  H     1.09885728 +1  110.4680222 +1  119.2414849 +1     4     1    13