Accuracy

crotonaldehyde    623 Crotonaldehyde

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    #  Species Formula
   613 AcetoneC3H6O
   614 Acetone (Geo)C3H6O
   615 PropanalC3H6O
   616 Trimethylene oxideC3H6O
   617 IsopropanolC3H8O
   618 Methyl ethyl etherC3H8O
   619 PropanolC3H8O
   620 Acetyl acetyleneC4H4O
   621 FuranC4H4O
   622 Furan (Geo)C4H4O
   623 Crotonaldehyde C4H6O
   624 Divinyl etherC4H6O
   625 2,3-DihydrofuranC4H6O
   626 ButanalC4H8O
   627 IsobutanalC4H8O
   628 Methyl ethyl ketoneC4H8O
   629 TetrahydrofuranC4H8O
   630 Diethyl etherC4H10O
   631 t-ButanolC4H10O
   632 C-C-C-C-C-O (Geo)C5O
   633 2-EthylacroleinC5H8O


ΔHf: -24.0 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).
  

Crotonaldehyde
 H=-24 HR=G3-99
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20916719 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.47299243 +1  121.5400477 +1    0.0000000 +0     2     1     0
  C     1.33841574 +1  122.2022725 +1  179.8919811 +1     3     2     1
  C     1.48604491 +1  122.6399730 +1  179.9122487 +1     4     3     2
  H     1.09820694 +1  120.1054732 +1  179.9974414 +1     2     1     3
  H     1.09007917 +1  114.9690842 +1 -179.9940175 +1     3     2     4
  H     1.09213609 +1  121.8591662 +1 -179.9111824 +1     4     3     5
  H     1.10212513 +1  111.4529862 +1  -61.0767416 +1     5     4     3
  H     1.10191729 +1  111.6029519 +1  118.8202670 +1     5     4     9
  H     1.09789561 +1  112.8969577 +1  120.6492453 +1     5     4    10