PM7 Accuracy

ethylene     65 Ethylene

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    #  Species Formula
    55 MethaneCH4
    56 Methyl lithium (Geo)H3LiC
    57 Methyl lithiumH3LiC
    58 Carbon, dimer (Geo)C2
    59 AcetyleneC2H2
    60 Acetylene (Geo)C2H2
    61 Vinyl, cationC2H3
    62 VinylC2H3
    63 Ethylene, cationC2H4
    64 Ethylene (Geo)C2H4
    65 Ethylene C2H4
    66 MethylmethyleneC2H4
    67 Ethyl, cationC2H5
    68 Ethyl radicalC2H5
    69 Ethane (Geo)C2H6
    70 EthaneC2H6
    71 Lithium acetylide (Geo)HLiC2
    72 Lithium acetylideHLiC2
    73 LiCH=CH2H3LiC2
    74 Ethyl lithiumH5LiC2
    75 Ethyl lithium (Geo)H5LiC2


DHf: 12.4 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.5 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
Ethylene
 I=10.51 IR=LLNBS82 HR=C&P1970 H=12.45,0.10
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.32958102  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.07987472  1  123.6578309  1    0.0000000  0     2     1     0
  H     1.07987472  1  123.6578309  1    0.0000000  1     1     2     3
  H     1.07987472  1  123.6578309  1  180.0000000  1     1     2     3
  H     1.07987472  1  123.6578309  1    0.0000000  1     2     1     5
 
   3  1    4    5    6
   3  2    4    5    6