Accuracy

4-iodobenzoic acid   5852 4-Iodobenzoic acid

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

    

    #  Species Formula
  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
  5848 Benzoyl iodideC7H5OI
  5849 Nitrosyl iodideNOI
  5850 2-Iodobenzoic acidC7H5O2I
  5851 3-Iodobenzoic acidC7H5O2I
  5852 4-Iodobenzoic acid C7H5O2I
  5853 Li(I)O4I (HARCEI) (Geo)H20LiC8O4I
  5854 Li(I)O4I (HARCEI)H20LiC8O4I
  5855 Li(+)(H2O)5.IH10LiO5I
  5856 Li(+)(H2O)5.I (Geo)H10LiO5I
  5857 Iodine fluoride (Geo)FI
  5858 Iodine fluorideFI
  5859 Trifluoroiodomethane (Geo)CF3I
  5860 TrifluoroiodomethaneCF3I
  5861 1,1,1-Trifluoro-2-iodoethaneC2H2F3I
  5862 Iodine pentafluoride (Geo)F5I


ΔHf: -51.5 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.
  
 PM7
4-Iodobenzoic acid
 H=-51.53 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39262453 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39404422 +1  119.0999871 +1    0.0000000 +0     2     1     0
  C     1.39553035 +1  119.7636023 +1   -0.0042534 +1     3     2     1
  C     1.39732283 +1  120.6181686 +1   -0.0003323 +1     4     3     2
  C     1.39289251 +1  119.8762364 +1    0.0060766 +1     5     4     3
  I     2.11611493 +1  119.1793634 +1  179.9960526 +1     1     2     3
  O     2.40689747 +1  144.6958135 +1  179.9574811 +1     4     3     5
  H     1.09440608 +1  120.0569864 +1  179.9984249 +1     3     2     4
  C     1.20461258 +1   28.8374700 +1    0.0711498 +1     8     4     3
  H     1.09526830 +1  119.8116395 +1 -179.9998019 +1     5     4     6
  H     1.09072334 +1  119.1606232 +1 -179.9966091 +1     6     5     4
  O     1.36018868 +1  120.3750411 +1 -179.9984581 +1    10     8     4
  H     1.09055650 +1  121.8110976 +1 -179.9970190 +1     2     1     3
  H     0.99052842 +1  113.0373604 +1   -0.0002107 +1    13    10     8