PM7 Accuracy

1-butene    124 1-Butene

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    #  Species Formula
   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
   124 1-Butene C4H8
   125 1-Butene (Geo)C4H8
   126 cis-2-ButeneC4H8
   127 Cyclobutane (Geo)C4H8
   128 CyclobutaneC4H8
   129 Isobutene (Geo)C4H8
   130 IsobuteneC4H8
   131 trans-2-Butene (Geo)C4H8
   132 trans-2-ButeneC4H8
   133 Isobutyl, cationC4H9
   134 IsobutylC4H9


DHf: -0.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.7 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-Butene
 HR=C&P1970 H=-0.20,0.13 I=9.7 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.33354372  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.49557924  1  122.7303942  1    0.0000000  0     2     1     0
  C     1.52871151  1  112.3474009  1  180.0000000  0     3     2     1
  H     1.07718959  1  124.0168695  1    0.0000000  0     1     2     3
  H     1.07775688  1  123.3648706  1  180.0000000  0     1     2     3
  H     1.08935541  1  121.6278231  1  180.0000000  0     2     1     3
 XX     1.00000000  0  123.7008560  1    0.0000000  0     3     2     1
  H     1.11123287  1   52.5500534  1   90.0000000  0     3     8     2
  H     1.11123287  0   52.5500534  0  -90.0000000  0     3     8     2
  H     1.09607568  1  111.1962380  1  180.0000000  0     4     3     2
 XX     1.00000000  0  128.3847076  1    0.0000000  0     4     3     2
  H     1.09598978  1   53.8125197  1   90.0000000  0     4    12     3
  H     1.09598978  0   53.8125197  0  -90.0000000  0     4    12     3
 
   9  1   10
   9  2   10
  13  1   14
  13  2   14