PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

n-butane    138 n-Butane, trans

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    #  Species Formula
   128 CyclobutaneC4H8
   129 Isobutene (Geo)C4H8
   130 IsobuteneC4H8
   131 trans-2-Butene (Geo)C4H8
   132 trans-2-ButeneC4H8
   133 Isobutyl, cationC4H9
   134 IsobutylC4H9
   135 n-Butane (Geo)C4H10
   136 Isobutane (Geo)C4H10
   137 IsobutaneC4H10
   138 n-Butane, trans C4H10
   139 t-butyl lithium (Geo)H9LiC4
   140 n-Butyl lithium (Geo)H9LiC4
   141 n-Butyl lithiumH9LiC4
   142 t-Butyl lithiumH9LiC4
   143 DiethylberylliumH10BeC4
   144 C4B2H6C4H6B2
   145 Cyclopentadienyl, anionC5H5
   146 Cyclopentadiene (Geo)C5H6
   147 CyclopentadieneC5H6
   148 1,2-Dimethyl cyclopropeneC5H8


ΔHf: -30.4 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 11.2 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.
  
 PM7
n-Butane, trans
 H=-30.36,0.16 HR=C&P1970 I=11.2 IR=LLNBS82
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52833463 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53508938 +1  111.0303250 +1    0.0000000 +0     2     1     0
  C     1.52833595 +1  111.0172895 +1  179.9908248 +1     3     2     1
  H     1.09571116 +1  111.1983906 +1 -179.9257708 +1     4     3     2
  H     1.09561068 +1  111.4563543 +1   60.1434174 +1     4     3     2
  H     1.09562020 +1  111.4668151 +1  -59.9871378 +1     4     3     2
 XX     1.00000000 +0  124.6196350 +0    0.0000000 +0     3     2     1
  H     1.10635800 +1   52.8739122 +1   89.7204682 +1     3     8     2
  H     1.10632913 +1   52.8846062 +1  -89.7479125 +1     3     8     2
 XX     1.00000000 +0  124.6196350 +0    0.0000000 +0     2     3     4
  H     1.10635685 +1   52.8725902 +1   89.7245397 +1     2    11     3
  H     1.10632282 +1   52.8816547 +1  -89.7522007 +1     2    11     3
  H     1.09561838 +1  111.4719265 +1  -59.9922480 +1     1     2     3
  H     1.09560521 +1  111.4624208 +1   60.1504682 +1     1     2     3
  H     1.09568931 +1  111.1897825 +1 -179.9245763 +1     1     2     3