Accuracy

diethyl ketone    775 Diethyl ketone

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    #  Species Formula
   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-EthylacroleinC5H8O
   772 3,4-Dihydro-2H-pyranC5H8O
   773 3-Penten-2-oneC5H8O
   774 CyclopentanoneC5H8O
   775 Diethyl ketone C5H10O
   776 TetrahydropyranC5H10O
   777 t-Butyl methyl etherC5H12O
   778 Phenoxy, anionC6H5O
   779 PhenolC6H6O
   780 4-Methyl-3-penten-2-oneC6H10O
   781 CyclohexanoneC6H10O
   782 Methyl neopentyl ketoneC6H12O
   783 Di-isopropyl etherC6H14O
   784 BenzaldehydeC7H6O
   785 AnisoleC7H8O


ΔHf: -61.6 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
Diethyl ketone
 H=-61.6 HR=G3-99
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52526814 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.51127861 +1  110.9830308 +1    0.0000000 +0     2     1     0
  C     1.51275428 +1  115.5614955 +1 -179.7939038 +1     3     2     1
  C     1.52435203 +1  111.0832046 +1 -179.8179839 +1     4     3     2
  O     1.20347519 +1  122.2607206 +1  179.9828688 +1     3     2     4
  H     1.09843124 +1  111.2651673 +1  -59.3877591 +1     1     2     3
  H     1.09844244 +1  111.2558484 +1  118.3304920 +1     1     2     7
  H     1.09450300 +1  111.7333236 +1  120.8243769 +1     1     2     8
  H     1.10826310 +1  110.1980563 +1  121.9161567 +1     2     1     3
  H     1.10837800 +1  110.1605422 +1  116.2629609 +1     2     1    10
  H     1.10818217 +1  109.6685879 +1  122.2194898 +1     4     3     5
  H     1.10832888 +1  109.6270937 +1  115.6664606 +1     4     3    12
  H     1.09846890 +1  111.2565902 +1  -59.5711697 +1     5     4     3
  H     1.09857058 +1  111.2552679 +1  118.3131945 +1     5     4    14
  H     1.09457255 +1  111.7547877 +1  120.8332399 +1     5     4    15