Accuracy

acetyl acetylene    757 Acetyl acetylene

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


ΔHf: 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