PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

acetyl acetylene    759 Acetyl acetylene

(Previous)     (Back)     (Next)        

   

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