PM7 Accuracy

n-hexane    200 n-Hexane

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   190 2,3-Dimethyl-1-buteneC6H12
   191 2,3-Dimethyl-2-buteneC6H12
   192 (Z)-3-Methyl-2-penteneC6H12
   193 4-Methyl-1-penteneC6H12
   194 Cyclohexane (Geo)C6H12
   195 CyclohexaneC6H12
   196 2,2-Dimethyl butaneC6H14
   197 2,3-Dimethyl butaneC6H14
   198 2-Methyl pentaneC6H14
   199 3-Methyl pentaneC6H14
   200 n-Hexane C6H14
   201 Phenyl lithiumH5LiC6
   202 TriethylboraneH15BC6
   203 Benzyl, cationC7H7
   204 Tropylium, cationC7H7
   205 CycloheptatrieneC7H8
   206 NorbornadieneC7H8
   207 TolueneC7H8
   208 1,2-Dimethyl cyclopenteneC7H12
   209 1-Ethyl cyclopenteneC7H12
   210 1-Methyl cyclohexeneC7H12


DHf: -39.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
n-Hexane
 H=-39.92,0.18 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52864870  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53511802  1  110.8906085  1    0.0000000  0     2     1     0
  C     1.53365495  1  110.7550871  1  179.9832728  1     3     2     1
  C     1.53465587  1  110.7689816  1 -179.9130945  1     4     3     2
  C     1.52870280  1  110.8637973  1 -179.9672207  1     5     4     3
  H     1.09555505  1  111.2230449  1 -179.9037147  1     6     5     4
  H     1.09559659  1  111.4283929  1   60.1547916  1     6     5     4
  H     1.09560984  1  111.4372934  1  -59.9533414  1     6     5     4
  H     1.10627845  1  109.9347666  1   58.1552983  1     5     4     3
  H     1.10628363  1  109.9278384  1  -58.0982166  1     5     4     3
  H     1.10579332  1  110.0436433  1   58.2556444  1     4     3     2
  H     1.10581346  1  110.0530892  1  -58.0693505  1     4     3     2
  H     1.10572967  1  109.9215649  1   58.1255135  1     3     2     1
  H     1.10578421  1  109.9105612  1  -58.0537925  1     3     2     1
  H     1.10622738  1  109.9356456  1   58.1568709  1     2     3     4
  H     1.10628434  1  109.9246043  1  -58.0826864  1     2     3     4
  H     1.09553767  1  111.2136374  1 -179.9066710  1     1     2     3
  H     1.09559392  1  111.4348896  1   60.1576889  1     1     2     3
  H     1.09561082  1  111.4446865  1  -59.9637111  1     1     2     3