Accuracy

2-iodobenzoic acid   1916 2-Iodobenzoic acid

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

    

    #  Species Formula
  1906 p-IodotolueneC7H7I
  1907 1-IodonaphthaleneC10H7I
  1908 2-IodonaphthaleneC10H7I
  1909 Cyanogen iodideCNI
  1910 Acetyl iodideC2H3OI
  1911 Iodomethyl methyl etherC2H5OI
  1912 1-Iodo-2-propanoneC3H5OI
  1913 3-Iodo-2-butanoneC4H7OI
  1914 Benzoyl iodideC7H5OI
  1915 Nitrosyl iodideNOI
  1916 2-Iodobenzoic acid C7H5O2I
  1917 3-Iodobenzoic acidC7H5O2I
  1918 4-Iodobenzoic acidC7H5O2I
  1919 Iodine fluoride (Geo)FI
  1920 Iodine fluorideFI
  1921 Trifluoroiodomethane (Geo)CF3I
  1922 TrifluoroiodomethaneCF3I
  1923 1,1,1-Trifluoro-2-iodoethaneC2H2F3I
  1924 Iodine pentafluoride (Geo)F5I
  1925 Iodine pentafluorideF5I
  1926 PentafluoroiodobenzeneC6F5I


ΔHf: -48.5 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.
  

2-Iodobenzoic acid
 H=-48.47 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39137003 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39860613 +1  120.5909504 +1    0.0000000 +0     2     1     0
  C     1.39556978 +1  120.2192816 +1    0.0496518 +1     3     2     1
  C     1.40873335 +1  118.3297771 +1    0.0276703 +1     4     3     2
  C     1.38787915 +1  121.5509512 +1   -0.0755317 +1     5     4     3
  I     2.12248911 +1  114.5315281 +1  179.9364182 +1     3     2     4
  O     2.38689062 +1  154.4972777 +1 -179.9924878 +1     4     3     5
  C     1.20967322 +1   30.5760419 +1    0.2465154 +1     8     4     3
  H     1.09892471 +1  119.1701648 +1 -179.9950680 +1     5     4     6
  H     1.08948219 +1  120.2259950 +1 -179.9943395 +1     6     5     4
  O     1.34977007 +1  118.8334985 +1  179.8857527 +1     9     8     4
  H     1.09221776 +1  118.0805644 +1 -179.9497131 +1     2     1     3
  H     0.99413469 +1  112.8014791 +1    0.0057892 +1    12     9     8
  H     1.09065856 +1  119.9177195 +1  179.9093698 +1     1     2     3