Accuracy

acrolein    748 Acrolein

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    #  Species Formula
   738 Ketene (Geo)C2H2O
   739 KeteneC2H2O
   740 AcetaldehydeC2H4O
   741 Acetaldehyde (Geo)C2H4O
   742 Ethylene oxideC2H4O
   743 Ethoxy, anionC2H5O
   744 Dimethyl ether (Geo)C2H6O
   745 Dimethyl etherC2H6O
   746 EthanolC2H6O
   747 PropynalC3H2O
   748 Acrolein C3H4O
   749 Acrolein (Geo)C3H4O
   750 AcetoneC3H6O
   751 Acetone (Geo)C3H6O
   752 PropanalC3H6O
   753 Trimethylene oxideC3H6O
   754 IsopropanolC3H8O
   755 Methyl ethyl etherC3H8O
   756 PropanolC3H8O
   757 Acetyl acetyleneC4H4O
   758 FuranC4H4O


Dipole: 3.1 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.1 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
Acrolein
 I=10.11 IR=LLNBS82 DR=NLM1967 D=3.12
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.33461763 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.47700115 +1  121.0902874 +1    0.0000000 +0     2     1     0
  O     1.20938585 +1  122.3743421 +1    0.0000000 +0     3     2     1
  H     1.09852684 +1  117.5737827 +1  180.0000000 +0     3     2     1
  H     1.08704675 +1  122.6742269 +1  180.0000000 +0     2     1     3
  H     1.08101196 +1  123.8505063 +1  180.0000000 +0     1     2     3
  H     1.08657785 +1  122.7453602 +1    0.0000000 +0     1     2     3