PM7 Accuracy

benzaldehyde    787 Benzaldehyde

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    #  Species Formula
   777 CyclopentanoneC5H8O
   778 Diethyl ketoneC5H10O
   779 TetrahydropyranC5H10O
   780 t-Butyl methyl etherC5H12O
   781 Phenoxy, anionC6H5O
   782 PhenolC6H6O
   783 4-Methyl-3-penten-2-oneC6H10O
   784 CyclohexanoneC6H10O
   785 Methyl neopentyl ketoneC6H12O
   786 Di-isopropyl etherC6H14O
   787 Benzaldehyde C7H6O
   788 AnisoleC7H8O
   789 m-CresolC7H8O
   790 o-CresolC7H8O
   791 p-CresolC7H8O
   792 2-Methyl-5-hexen-3-yn-2-olC7H10O
   793 2-NorbornanoneC7H10O
   794 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O
   795 Norbornan-7-oneC7H10O
   796 1-Methoxy cyclohexeneC7H12O
   797 Bicyclo[2.2.1]heptan-7-olC7H12O


DHf: -8.8 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.7 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Benzaldehyde
 H=-8.8 HR=C&P1970 I=9.7 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     2.78312750  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39559084  1   60.0704070  1    0.0000000  0     1     2     0
  C     1.39379689  1  120.2302064  1    0.0045306  1     1     3     2
  C     1.39638740  1   60.1671851  1   -0.0016956  1     2     1     3
  C     1.39582023  1  120.2439662  1   -0.0003671  1     2     5     3
  C     1.47905490  1  120.2266256  1  179.9985034  1     2     5     3
  O     1.20833522  1  121.8804143  1  179.9045109  1     7     2     5
  H     1.08945323  1  119.8550022  1 -179.9913993  1     1     3     5
  H     1.08814005  1  119.9158739  1 -179.9920837  1     3     1     4
  H     1.08845996  1  120.1092227  1  179.9943832  1     4     1     3
  H     1.08936817  1  120.3445552  1  179.9953495  1     5     2     6
  H     1.09363820  1  119.4852924  1 -179.9912864  1     6     2     5
  H     1.09854645  1  117.7227731  1   -0.0993320  1     7     2     5