Accuracy

4-methyl-3-penten-2-one    780 4-Methyl-3-penten-2-one

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    #  Species Formula
   770 2,3-Dihydro-5-methyl-furanC5H8O
   771 2-EthylacroleinC5H8O
   772 3,4-Dihydro-2H-pyranC5H8O
   773 3-Penten-2-oneC5H8O
   774 CyclopentanoneC5H8O
   775 Diethyl ketoneC5H10O
   776 TetrahydropyranC5H10O
   777 t-Butyl methyl etherC5H12O
   778 Phenoxy, anionC6H5O
   779 PhenolC6H6O
   780 4-Methyl-3-penten-2-one C6H10O
   781 CyclohexanoneC6H10O
   782 Methyl neopentyl ketoneC6H12O
   783 Di-isopropyl etherC6H14O
   784 BenzaldehydeC7H6O
   785 AnisoleC7H8O
   786 m-CresolC7H8O
   787 o-CresolC7H8O
   788 p-CresolC7H8O
   789 2-Methyl-5-hexen-3-yn-2-olC7H10O
   790 2-NorbornanoneC7H10O


ΔHf: -42.6 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-Methyl-3-penten-2-one
 H=-42.6 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.21048534 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50712994 +1  119.8296071 +1    0.0000000 +0     2     1     0
  C     1.46599741 +1  124.2483529 +1 -179.9016069 +1     2     1     3
  C     1.34550234 +1  125.7954126 +1    0.1129065 +1     4     2     1
  C     1.48544591 +1  125.7796424 +1   -0.0313234 +1     5     4     2
  C     1.49697401 +1  120.1575375 +1 -179.9957503 +1     5     4     6
  H     1.09671361 +1  111.3232499 +1  120.5999174 +1     3     2     1
  H     1.09681502 +1  111.2293363 +1  120.4624013 +1     3     2     8
  H     1.10013759 +1  110.9993176 +1  119.7119667 +1     3     2     9
  H     1.09060139 +1  114.2661627 +1  179.9755659 +1     4     2     5
  H     1.09923102 +1  111.6660080 +1  121.2222487 +1     6     5     4
  H     1.09949682 +1  111.5637966 +1  120.3907712 +1     6     5    12
  H     1.10619230 +1  113.1459544 +1  119.6837664 +1     6     5    13
  H     1.10015268 +1  111.1597689 +1  121.1576859 +1     7     5     4
  H     1.10016192 +1  111.1218928 +1  119.0528582 +1     7     5    15
  H     1.09796040 +1  113.2304044 +1  120.4669950 +1     7     5    16