Accuracy

2-butyne     52 2-Butyne

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    #  Species Formula
    42 Propane (Geo)C3H8
    43 Carbon, tetramerC4
    44 Diacetylene (Geo)C4H2
    45 DiacetyleneC4H2
    46 CH2=C=C=CH2 (Geo)C4H4
    47 CH2=C=C=CH2C4H4
    48 Vinylacetylene (Geo)C4H4
    49 VinylacetyleneC4H4
    50 1-ButyneC4H6
    51 1,2-ButadieneC4H6
    52 2-Butyne C4H6
    53 1,3-ButadieneC4H6
    54 Bicyclobutane (Geo)C4H6
    55 BicyclobutaneC4H6
    56 2-Butyne (Geo)C4H6
    57 CyclobuteneC4H6
    58 Methyl cyclopropeneC4H6
    59 MethylenecyclopropaneC4H6
    60 1,3-Butadiene (Geo)C4H6
    61 2-Butenyl, cationC4H7
    62 Cyclobutyl, cationC4H7


ΔHf: 34.7 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
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
2-Butyne
 HR=C&P1970 H=34.7 I=9.6 IR=LLNBS82
 
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.21197454 +1    0.0000000 +0    0.0000000 +0     1     0     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     2     1     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     1     2     3
  C     1.42879377 +1   90.0000000 +0  180.0000000 +0     2     3     4
  H     1.10545546 +1  111.8724675 +1    0.0000000 +0     5     2     3
  H     1.10545546 +0  111.8724675 +0  120.0000000 +0     5     2     3
  H     1.10545546 +0  111.8724675 +0 -120.0000000 +0     5     2     3
  C     1.42879377 +0   90.0105048 +1  180.0000000 +0     1     4     3
  H     1.10545546 +0  111.8724675 +0   60.0000000 +0     9     1     4
  H     1.10545546 +0  111.8724675 +0  180.0000000 +0     9     1     4
  H     1.10545546 +0  111.8724675 +0  -60.0000000 +0     9     1     4
 
   5  1    9
   6  1    7    8   10   11   12
   6  2    7    8   10   11   12