Accuracy

acetylene     12 Acetylene

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    #  Species Formula
     2 Hydrogen (Geo)H2
     3 HydrogenH2
     4 Carbon, atomC
     5 MethylidyneHC
     6 Methylene, singlet (Geo)CH2
     7 Methylene, triplet (Geo)CH2
     8 Methylene, singletCH2
     9 Methyl, cationCH3
    10 Methane (Geo)CH4
    11 MethaneCH4
    12 Acetylene C2H2
    13 Acetylene (Geo)C2H2
    14 Vinyl, cationC2H3
    15 VinylC2H3
    16 Ethylene, cationC2H4
    17 Ethylene (Geo)C2H4
    18 EthyleneC2H4
    19 MethylmethyleneC2H4
    20 Ethyl, cationC2H5
    21 Ethyl radicalC2H5
    22 Ethane (Geo)C2H6


ΔHf: 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
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