Accuracy

benzaldehyde    784 Benzaldehyde

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


ΔHf: -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