Accuracy

isobutanal    627 Isobutanal

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    #  Species Formula
   617 IsopropanolC3H8O
   618 Methyl ethyl etherC3H8O
   619 PropanolC3H8O
   620 Acetyl acetyleneC4H4O
   621 FuranC4H4O
   622 Furan (Geo)C4H4O
   623 CrotonaldehydeC4H6O
   624 Divinyl etherC4H6O
   625 2,3-DihydrofuranC4H6O
   626 ButanalC4H8O
   627 Isobutanal C4H8O
   628 Methyl ethyl ketoneC4H8O
   629 TetrahydrofuranC4H8O
   630 Diethyl etherC4H10O
   631 t-ButanolC4H10O
   632 C-C-C-C-C-O (Geo)C5O
   633 2-EthylacroleinC5H8O
   634 2,3-Dihydro-5-methyl-furanC5H8O
   635 3-Penten-2-oneC5H8O
   636 CyclopentanoneC5H8O
   637 3,4-Dihydro-2H-pyranC5H8O


ΔHf: -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).
  

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