PM7 Accuracy

crotonaldehyde    764 Crotonaldehyde

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    #  Species Formula
   754 Acetone (Geo)C3H6O
   755 PropanalC3H6O
   756 Trimethylene oxideC3H6O
   757 IsopropanolC3H8O
   758 Methyl ethyl etherC3H8O
   759 PropanolC3H8O
   760 Acetyl acetyleneC4H4O
   761 FuranC4H4O
   762 Furan (Geo)C4H4O
   763 2,3-DihydrofuranC4H6O
   764 Crotonaldehyde C4H6O
   765 Divinyl etherC4H6O
   766 ButanalC4H8O
   767 IsobutanalC4H8O
   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


DHf: -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).
  
 PM7
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