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

n-octane    267 n-Octane

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    #  Species Formula
   257 2,4-Dimethyl hexaneC8H18
   258 2,5-Dimethyl hexaneC8H18
   259 2-Methyl heptaneC8H18
   260 3,3-Dimethyl hexaneC8H18
   261 3,4-Dimethyl hexaneC8H18
   262 3-Ethyl hexaneC8H18
   263 3-Ethyl-2-methyl pentaneC8H18
   264 3-Ethyl-3-methyl pentaneC8H18
   265 3-Methyl heptaneC8H18
   266 4-Methyl heptaneC8H18
   267 n-Octane C8H18
   268 Li(I)4(Et)4 (ETHYLI) (Geo)C8H20Li4
   269 Li(I)4(Et)4 (ETHYLI)C8H20Li4
   270 alpha-Methyl styreneC9H10
   271 Cyclopropyl benzeneC9H10
   272 1,3,5-Trimethyl cyclohexaneC9H18
   273 cis-cis-trans-1,3,5-Trimethyl cyclohexaneC9H18
   274 3,3-DiethylpentaneC9H20
   275 n-NonaneC9H20
   276 Tri-isopropylboraneH21BC9
   277 TripropylboraneH21BC9


ΔHf: -49.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
n-Octane
 H=-49.86,0.25 HR=C&P1970
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52856690 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53514691 +1  110.8952891 +1    0.0000000 +0     2     1     0
  C     1.53381707 +1  110.7285805 +1 -179.9173911 +1     3     2     1
  C     1.53401546 +1  110.6863196 +1 -179.9197394 +1     4     3     2
  C     1.53385082 +1  110.6567135 +1 -179.9745950 +1     5     4     3
  C     1.53462617 +1  110.7525321 +1 -179.9211833 +1     6     5     4
  C     1.52862776 +1  110.8610151 +1 -179.9735584 +1     7     6     5
  H     1.09560584 +1  111.2305959 +1 -179.9123929 +1     8     7     6
  H     1.09563995 +1  111.4326762 +1   60.1481381 +1     8     7     6
  H     1.09565086 +1  111.4422196 +1  -59.9626830 +1     8     7     6
  H     1.10634530 +1  109.9452569 +1   58.1468622 +1     7     6     5
  H     1.10633670 +1  109.9380251 +1  -58.1201117 +1     7     6     5
  H     1.10588431 +1  110.0370079 +1   58.2430387 +1     6     5     4
  H     1.10589146 +1  110.0461789 +1  -58.0824267 +1     6     5     4
  H     1.10598313 +1  109.9797780 +1   58.1671622 +1     5     4     3
  H     1.10596600 +1  109.9736623 +1  -58.1634949 +1     5     4     3
  H     1.10598963 +1  109.9952795 +1   58.2540562 +1     4     3     2
  H     1.10599132 +1  110.0039615 +1  -58.0943032 +1     4     3     2
  H     1.10586368 +1  109.9261914 +1   58.0928249 +1     3     2     1
  H     1.10579280 +1  109.9241163 +1  -58.1059937 +1     3     2     1
  H     1.10635780 +1  109.9412047 +1   58.1191753 +1     2     3     4
  H     1.10628391 +1  109.9393444 +1  -58.1313316 +1     2     3     4
  H     1.09558531 +1  111.2209879 +1 -179.9130077 +1     1     2     3
  H     1.09564225 +1  111.4400913 +1   60.1552154 +1     1     2     3
  H     1.09565048 +1  111.4488600 +1  -59.9687974 +1     1     2     3