PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

3-iodo-2-butanone   5848 3-Iodo-2-butanone

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    #  Species Formula
  5838 p-IodotolueneC7H7I
  5839 1-IodonaphthaleneC10H7I
  5840 2-IodonaphthaleneC10H7I
  5841 Cyanogen iodideCNI
  5842 Li(I)N3I (JEPRUR) (Geo)H15LiC15N3I
  5843 Li(I)N3I (JEPRUR)H15LiC15N3I
  5844 Iodine oxideOI
  5845 Acetyl iodideC2H3OI
  5846 Iodomethyl methyl etherC2H5OI
  5847 1-Iodo-2-propanoneC3H5OI
  5848 3-Iodo-2-butanone C4H7OI
  5849 Benzoyl iodideC7H5OI
  5850 Nitrosyl iodideNOI
  5851 2-Iodobenzoic acidC7H5O2I
  5852 3-Iodobenzoic acidC7H5O2I
  5853 4-Iodobenzoic acidC7H5O2I
  5854 Li(I)O4I (HARCEI) (Geo)H20LiC8O4I
  5855 Li(I)O4I (HARCEI)H20LiC8O4I
  5856 Li(+)(H2O)5.IH10LiO5I
  5857 Li(+)(H2O)5.I (Geo)H10LiO5I
  5858 Iodine fluoride (Geo)FI


ΔHf: -38.2 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
3-Iodo-2-butanone
 H=-38.2 HR=NIST
  C    -0.12065382 +1  -0.16288280 +1  -0.63791514 +1
  C     1.05999561 +1   0.24276221 +1   0.22161006 +1
  C     1.22472532 +1   1.75478241 +1   0.23356997 +1
  C     2.05019790 +1   2.34291314 +1   1.33492342 +1
  O     0.69612691 +1   2.44308036 +1  -0.60088223 +1
  I     2.92065572 +1  -0.64359933 +1  -0.50595280 +1
  H    -1.06029496 +1   0.22056909 +1  -0.20927071 +1
  H    -0.06257282 +1   0.26129092 +1  -1.65393999 +1
  H    -0.23012052 +1  -1.24938507 +1  -0.73446280 +1
  H     0.94732130 +1  -0.15094955 +1   1.25450803 +1
  H     2.30237136 +1   1.63921118 +1   2.13432594 +1
  H     1.52938130 +1   3.20039947 +1   1.79258614 +1
  H     2.99810517 +1   2.73972583 +1   0.93389308 +1