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

ketene    741 Ketene

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    #  Species Formula
   731 CH2OH, radicalCH3O
   732 Methoxy, radicalCH3O
   733 Methoxy, anionCH3O
   734 Methanol (Geo)CH4O
   735 MethanolCH4O
   736 Lithium methoxide (Geo)H3LiCO
   737 Lithium methoxideH3LiCO
   738 BH3COH3BCO
   739 BH3CO (Geo)H3BCO
   740 Ketene (Geo)C2H2O
   741 Ketene C2H2O
   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


ΔHf: -11.4 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.4 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.6 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.
  
 SYMMETRY PM7
Ketene
 DR=NLM1967 D=1.42 I=9.64 IR=LLNBS82 H=-11.4 HR=C&P1970 S=59.18 CP=12.38
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.16138420 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.30633750 +1  180.0000000 +0    0.0000000 +0     2     1     0
  H     1.07661386 +1  124.2421549 +1   90.0000000 +1     3     2     1
  H     1.07661386 +1  124.2421549 +1  180.0000000 +1     3     2     4