PM7 Accuracy

2-butyne    114 2-Butyne

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    #  Species Formula
   104 Carbon, tetramerC4
   105 Diacetylene (Geo)C4H2
   106 DiacetyleneC4H2
   107 CH2=C=C=CH2 (Geo)C4H4
   108 CH2=C=C=CH2C4H4
   109 Vinylacetylene (Geo)C4H4
   110 VinylacetyleneC4H4
   111 1,2-ButadieneC4H6
   112 1,3-ButadieneC4H6
   113 1-ButyneC4H6
   114 2-Butyne C4H6
   115 Bicyclobutane (Geo)C4H6
   116 BicyclobutaneC4H6
   117 2-Butyne (Geo)C4H6
   118 CyclobuteneC4H6
   119 Methyl cyclopropeneC4H6
   120 MethylenecyclopropaneC4H6
   121 1,3-Butadiene (Geo)C4H6
   122 2-Butenyl, cationC4H7
   123 Cyclobutyl, cationC4H7
   124 1-ButeneC4H8


DHf: 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 PM7
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
 
   6  1    7
   6  2    7
  11  1   12
  11  2   12