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

methyl ethyl ketone    767 Methyl ethyl ketone

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   757 Methyl ethyl etherC3H8O
   758 PropanolC3H8O
   759 Acetyl acetyleneC4H4O
   760 FuranC4H4O
   761 Furan (Geo)C4H4O
   762 2,3-DihydrofuranC4H6O
   763 CrotonaldehydeC4H6O
   764 Divinyl etherC4H6O
   765 ButanalC4H8O
   766 IsobutanalC4H8O
   767 Methyl ethyl ketone C4H8O
   768 TetrahydrofuranC4H8O
   769 Diethyl etherC4H10O
   770 t-ButanolC4H10O
   771 C-C-C-C-C-O (Geo)C5O
   772 2,3-Dihydro-5-methyl-furanC5H8O
   773 2-EthylacroleinC5H8O
   774 3,4-Dihydro-2H-pyranC5H8O
   775 3-Penten-2-oneC5H8O
   776 CyclopentanoneC5H8O
   777 Diethyl ketoneC5H10O


ΔHf: -57.1 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
Methyl ethyl ketone
 H=-57.1 HR=G3-99
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.50304192 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.51074648 +1  116.0562004 +1    0.0000000 +0     2     1     0
  C     1.52420658 +1  111.1871101 +1 -179.8620609 +1     3     2     1
  O     1.20412333 +1  121.4163664 +1 -179.9874764 +1     2     1     3
  H     1.09673263 +1  111.6225285 +1  -59.6772253 +1     1     2     3
  H     1.09683196 +1  111.5507659 +1  120.7129763 +1     1     2     6
  H     1.10120560 +1  111.0690204 +1  119.5865266 +1     1     2     7
  H     1.10854458 +1  109.6053271 +1  122.3116540 +1     3     2     4
  H     1.10871419 +1  109.5888206 +1  115.4449691 +1     3     2     9
  H     1.09849072 +1  111.2917424 +1  -59.4491256 +1     4     3     2
  H     1.09854952 +1  111.2770425 +1  118.3511750 +1     4     3    11
  H     1.09461103 +1  111.7488798 +1  120.8054232 +1     4     3    12