PM7 Accuracy

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


DHf: -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