Accuracy

3-iodobenzoic acid   5851 3-Iodobenzoic acid

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    #  Species Formula
  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
  5848 Benzoyl iodideC7H5OI
  5849 Nitrosyl iodideNOI
  5850 2-Iodobenzoic acidC7H5O2I
  5851 3-Iodobenzoic acid C7H5O2I
  5852 4-Iodobenzoic acidC7H5O2I
  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


ΔHf: -52.3 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
3-Iodobenzoic acid
 H=-52.34 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39342312 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39170766 +1  121.3573421 +1    0.0000000 +0     2     1     0
  C     1.39655127 +1  118.5412402 +1    0.0241729 +1     3     2     1
  C     1.39671677 +1  120.9473806 +1    0.0015658 +1     4     3     2
  C     1.39245106 +1  119.5227710 +1   -0.0094457 +1     5     4     3
  I     2.11427993 +1  119.4226428 +1 -179.9861404 +1     2     1     3
  O     2.40720313 +1  144.4119542 +1  179.9809349 +1     4     3     5
  H     1.09538187 +1  122.0052175 +1  179.9960047 +1     3     2     4
  C     1.20437068 +1   28.8803763 +1    0.0570656 +1     8     4     3
  H     1.09464287 +1  119.8821051 +1 -179.9967452 +1     5     4     6
  H     1.09022592 +1  119.9561734 +1 -179.9973446 +1     6     5     4
  O     1.35936419 +1  120.5108863 +1  179.9926207 +1    10     8     4
  H     0.99089639 +1  113.0960517 +1   -0.0033393 +1    13    10     8
  H     1.09173890 +1  121.5764452 +1  179.9794706 +1     1     2     3