PM7 Accuracy

cubane    228 Cubane

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    #  Species Formula
   218 Methyl-cyclohexaneC7H14
   219 2,2,3-Trimethyl butaneC7H16
   220 2,2-Dimethyl pentaneC7H16
   221 2,3-Dimethyl pentaneC7H16
   222 2,4-Dimethyl pentaneC7H16
   223 2-Methyl hexaneC7H16
   224 3,3-Dimethyl pentaneC7H16
   225 3-Ethyl pentaneC7H16
   226 3-Methyl hexaneC7H16
   227 n-HeptaneC7H16
   228 Cubane C8H8
   229 CyclooctatetraeneC8H8
   230 StyreneC8H8
   231 EthylbenzeneC8H10
   232 m-XyleneC8H10
   233 o-XyleneC8H10
   234 p-XyleneC8H10
   235 1,5-CyclooctadieneC8H12
   236 4-Vinyl cyclohexeneC8H12
   237 1-OctyneC8H14
   238 2,5-Dimethyl 2,4-hexadieneC8H14


DHf: 148.7 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 SYMMETRY PM7
Cubane
 H=148.7,1.0 HR=C&P1970 HWT=0.5
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.57592874  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.57592874  0   90.0000000  0    0.0000000  0     2     1     0
  C     1.57592874  0   90.0000000  0    0.0000000  0     3     2     1
  C     1.57592874  0   90.0000000  0   90.0000000  0     1     2     3
  C     1.57592874  0   90.0000000  0    0.0000000  0     5     1     2
  C     1.57592874  0   90.0000000  0    0.0000000  0     6     2     3
  C     1.57592874  0   90.0000000  0    0.0000000  0     7     3     4
  H     1.06287689  1  144.7360000  0  180.0000000  0     1     3     7
  H     1.06287689  0  144.7360000  0  180.0000000  0     2     4     8
  H     1.06287689  0  144.7360000  0  180.0000000  0     3     1     5
  H     1.06287689  0  144.7360000  0  180.0000000  0     4     2     6
  H     1.06287689  0  144.7360000  0  180.0000000  0     5     7     3
  H     1.06287689  0  144.7360000  0  180.0000000  0     6     8     4
  H     1.06287689  0  144.7360000  0  180.0000000  0     7     5     1
  H     1.06287689  0  144.7360000  0  180.0000000  0     8     6     2
 
   2  1    6    3    4    5    6    7    8
   9  1   10   11   12   13   14   15   16