PM7 Accuracy

acetylene     59 Acetylene

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    #  Species Formula
    49 Methylene, singlet (Geo)CH2
    50 Methylene, triplet (Geo)CH2
    51 Methylene, singletCH2
    52 Methylene, tripletCH2
    53 Methyl, cationCH3
    54 Methane (Geo)CH4
    55 MethaneCH4
    56 Methyl lithium (Geo)H3LiC
    57 Methyl lithiumH3LiC
    58 Carbon, dimer (Geo)C2
    59 Acetylene C2H2
    60 Acetylene (Geo)C2H2
    61 Vinyl, cationC2H3
    62 VinylC2H3
    63 Ethylene, cationC2H4
    64 Ethylene (Geo)C2H4
    65 EthyleneC2H4
    66 MethylmethyleneC2H4
    67 Ethyl, cationC2H5
    68 Ethyl radicalC2H5
    69 Ethane (Geo)C2H6


DHf: 54.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 11.4 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
Acetylene
 I=11.40 IR=LLNBS82 HR=C&P1970 H=54.34 S=48.01 CP=10.52
 XX     1.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.00000000  0    0.0000000  0    0.0000000  0     1     0     0
  C     1.20872101  1   90.0000000  0    0.0000000  0     2     1     0
 XX     1.00000000  0   90.0000000  0    0.0000000  0     3     2     1
  H     1.02925649  1   90.0000000  0  180.0000000  0     3     4     1
  H     1.02925649  0   90.0000000  0  180.0000000  0     2     1     4
 
   5  1    6