PM7 Accuracy

isobutanal    767 Isobutanal

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   757 IsopropanolC3H8O
   758 Methyl ethyl etherC3H8O
   759 PropanolC3H8O
   760 Acetyl acetyleneC4H4O
   761 FuranC4H4O
   762 Furan (Geo)C4H4O
   763 2,3-DihydrofuranC4H6O
   764 CrotonaldehydeC4H6O
   765 Divinyl etherC4H6O
   766 ButanalC4H8O
   767 Isobutanal C4H8O
   768 Methyl ethyl ketoneC4H8O
   769 TetrahydrofuranC4H8O
   770 Diethyl etherC4H10O
   771 t-ButanolC4H10O
   772 C-C-C-C-C-O (Geo)C5O
   773 2,3-Dihydro-5-methyl-furanC5H8O
   774 2-EthylacroleinC5H8O
   775 3,4-Dihydro-2H-pyranC5H8O
   776 3-Penten-2-oneC5H8O
   777 CyclopentanoneC5H8O


DHf: -51.6 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
Isobutanal
 H=-51.6 HR=G3-99
  O    -0.00024076  1  -0.03686223  1  -0.01261113  1
  C    -0.60245274  1  -0.73320556  1   0.76447685  1
  C    -0.58177326  1  -2.24604550  1   0.65491654  1
  C     0.02009998  1  -2.82117494  1   1.93696022  1
  C    -2.01092664  1  -2.73901710  1   0.43019550  1
  H    -1.18774491  1  -0.29341729  1   1.58041531  1
  H     0.05327656  1  -2.54466656  1  -0.21725478  1
  H     1.04314264  1  -2.45810051  1   2.09801131  1
  H    -0.57019499  1  -2.56220331  1   2.82312241  1
  H     0.07059760  1  -3.91627278  1   1.89027868  1
  H    -2.67344440  1  -2.48374845  1   1.26459852  1
  H    -2.44248557  1  -2.31113491  1  -0.48365274  1
  H    -2.03625067  1  -3.83005839  1   0.31867199  1