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

acetone    752 Acetone

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    #  Species Formula
   742 AcetaldehydeC2H4O
   743 Acetaldehyde (Geo)C2H4O
   744 Ethylene oxideC2H4O
   745 Ethoxy, anionC2H5O
   746 Dimethyl ether (Geo)C2H6O
   747 Dimethyl etherC2H6O
   748 EthanolC2H6O
   749 PropynalC3H2O
   750 AcroleinC3H4O
   751 Acrolein (Geo)C3H4O
   752 Acetone C3H6O
   753 Acetone (Geo)C3H6O
   754 PropanalC3H6O
   755 Trimethylene oxideC3H6O
   756 IsopropanolC3H8O
   757 Methyl ethyl etherC3H8O
   758 PropanolC3H8O
   759 Acetyl acetyleneC4H4O
   760 FuranC4H4O
   761 Furan (Geo)C4H4O
   762 2,3-DihydrofuranC4H6O


ΔHf: -52.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.9 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
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
Acetone
 DR=NLM1967 D=2.88 I=9.72 IR=LLNBS82 HR=C&P1970 H=-51.99 S=70.58 CP=17.81
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20475292 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50140780 +1  121.7195136 +1    0.0000000 +0     2     1     0
  C     1.50140224 +1  121.7068005 +1 -179.9644938 +1     2     1     3
  H     1.10112113 +1  111.0943535 +1    0.2650880 +1     3     2     1
  H     1.09697979 +1  111.6660369 +1  120.0539364 +1     3     2     1
  H     1.09703000 +1  111.6217603 +1 -119.4732573 +1     3     2     1
  H     1.10109312 +1  111.1036112 +1   -0.3358389 +1     4     2     1
  H     1.09703723 +1  111.6162867 +1  119.3982217 +1     4     2     1
  H     1.09697118 +1  111.6690752 +1 -120.1318543 +1     4     2     1