PM7 Accuracy

acetyl acetylene    760 Acetyl acetylene

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    #  Species Formula
   750 PropynalC3H2O
   751 AcroleinC3H4O
   752 Acrolein (Geo)C3H4O
   753 AcetoneC3H6O
   754 Acetone (Geo)C3H6O
   755 PropanalC3H6O
   756 Trimethylene oxideC3H6O
   757 IsopropanolC3H8O
   758 Methyl ethyl etherC3H8O
   759 PropanolC3H8O
   760 Acetyl acetylene C4H4O
   761 FuranC4H4O
   762 Furan (Geo)C4H4O
   763 2,3-DihydrofuranC4H6O
   764 CrotonaldehydeC4H6O
   765 Divinyl etherC4H6O
   766 ButanalC4H8O
   767 IsobutanalC4H8O
   768 Methyl ethyl ketoneC4H8O
   769 TetrahydrofuranC4H8O
   770 Diethyl etherC4H10O


DHf: 15.6 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
Acetyl acetylene
 H=15.6 HR=G3-99
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.50052817  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.43340115  1  115.3923226  1    0.0000000  0     2     1     0
  C     1.21040215  1  147.3712561  1 -179.9998522  1     3     1     2
  O     1.20741121  1  122.3941496  1 -179.9980007  1     2     1     3
  H     1.09895689  1  111.4392691  1  -59.3883925  1     1     2     3
  H     1.09891800  1  111.4087675  1  119.8945789  1     1     2     6
  H     1.10097539  1  111.3342926  1  120.0407448  1     1     2     7
  H     1.03130687  1  179.9684698  1 -170.8244620  1     4     3     5