PM7 Accuracy

1-butyne    113 1-Butyne

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    #  Species Formula
   103 TrimethylboraneH9BC3
   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-Butyne C4H6
   114 2-ButyneC4H6
   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


DHf: 39.5 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.2 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
1-Butyne
 HR=C&P1970 H=39.5 I=10.2 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.21038871  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     1.43533432  1   90.0000000  0  180.0000000  0     2     3     1
  C     1.53366971  1  111.0245987  1    0.0000000  0     5     2     3
  H     1.02565902  1   90.0000000  0  180.0000000  0     1     4     2
 XX     1.00000000  0  125.0922135  1  180.0000000  0     5     2     3
  H     1.11626524  1   52.5024613  1   90.0000000  0     5     8     2
  H     1.11626524  0   52.5024613  0  -90.0000000  0     5     8     2
  H     1.09522873  1  111.2377705  1  180.0000000  0     6     5     2
 XX     1.00000000  0  127.7771437  1    0.0000000  0     6     5     2
  H     1.09666596  1   53.6733986  1   90.0000000  0     6    12     5
  H     1.09666596  0   53.6733986  0  -90.0000000  0     6    12     5
 
   6  1    7
   6  2    7
  11  1   12
  11  2   12