Accuracy

2-ethylacrolein    771 2-Ethylacrolein

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    #  Species Formula
   761 CrotonaldehydeC4H6O
   762 Divinyl etherC4H6O
   763 ButanalC4H8O
   764 IsobutanalC4H8O
   765 Methyl ethyl ketoneC4H8O
   766 TetrahydrofuranC4H8O
   767 Diethyl etherC4H10O
   768 t-ButanolC4H10O
   769 C-C-C-C-C-O (Geo)C5O
   770 2,3-Dihydro-5-methyl-furanC5H8O
   771 2-Ethylacrolein C5H8O
   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-oneC6H10O
   781 CyclohexanoneC6H10O


ΔHf: -31.4 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
2-Ethylacrolein
 H=-31.4 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20855965 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.48604924 +1  121.9230010 +1    0.0000000 +0     2     1     0
  C     1.33554417 +1  119.5185367 +1    0.0271694 +1     3     2     1
  C     1.49594507 +1  114.5979238 +1 -179.9971131 +1     3     2     4
  C     1.52817886 +1  114.2289913 +1  179.9740069 +1     5     3     2
  H     1.09767384 +1  120.1279595 +1 -179.9998691 +1     2     1     3
  H     1.07897897 +1  124.5077077 +1  179.9993862 +1     4     3     2
  H     1.08594452 +1  122.3450630 +1 -179.9981410 +1     4     3     8
  H     1.11291267 +1  109.3246260 +1  122.5195019 +1     5     3     6
  H     1.11295531 +1  109.3104754 +1  115.0207734 +1     5     3    10
  H     1.09644130 +1  111.5702278 +1  -60.2852586 +1     6     5     3
  H     1.09644663 +1  111.5775108 +1  120.6290929 +1     6     5    12
  H     1.09635780 +1  111.0748227 +1  119.6899046 +1     6     5    13