PM7 Accuracy

cyclohexene    187 Cyclohexene

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    #  Species Formula
   177 (Z)-1,3,5-HexatrieneC6H8
   178 1,3-CyclohexadieneC6H8
   179 1,4-CyclohexadieneC6H8
   180 1,2-DimethylcyclobuteneC6H10
   181 1,5-HexadieneC6H10
   182 1-Methyl cyclopenteneC6H10
   183 3-Methyl cyclopenteneC6H10
   184 4-Methyl cyclopenteneC6H10
   185 BicyclopropylC6H10
   186 Cyclohexene (Geo)C6H10
   187 Cyclohexene C6H10
   188 Cyclohexyl, cationC6H11
   189 1-HexeneC6H12
   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


DHf: -1.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.3 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.
  
 SYMMETRY PM7
Cyclohexene
 H=-1.08,0.18 HR=C&P1970 I=10.3 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
 XX     0.66807269  1    0.0000000  0    0.0000000  0     1     0     0
 XX     2.48469222  1   90.0000000  0    0.0000000  0     2     1     0
  C     0.66807269  0   90.0000000  0  180.0000000  0     2     3     1
  C     1.49508984  1  123.4437654  1    0.0000000  0     4     2     3
  C     0.76658361  1   90.0000000  0   29.8609792  1     3     2     4
  C     0.76658361  0   90.0000000  0   29.8609792  0     3     2     1
  C     1.49508984  0  123.4437654  0    0.0000000  0     1     2     3
  H     1.08764433  1  121.6972002  1  180.0000000  0     1     4     5
  H     1.08764433  0  121.6972002  0  180.0000000  0     4     1     8
  H     1.10833629  1  110.2687742  1 -138.0960756  1     5     4     1
  H     1.11074431  1  109.0865463  1  106.2451832  1     5     4     1
  H     1.10618969  1  109.7915201  1 -121.0150432  1     6     5     7
  H     1.10397809  1  110.2959798  1  122.1986777  1     6     5     7
  H     1.10397809  0  110.2959798  0  122.1986777  0     7     8     6
  H     1.10618969  0  109.7915201  0 -121.0150432  0     7     8     6
  H     1.11074431  0  109.0865463  0  106.2451832  0     8     1     4
  H     1.10833629  0  110.2687742  0 -138.0960756  0     8     1     4
 
   2  1    4
   5  1    8
   5  2    8
   6  1    7
   6  3    7
   9  1   10
   9  2   10
  11  1   18
  11  2   18
  11  3   18
  12  1   17
  12  2   17
  12  3   17
  13  1   16
  13  2   16
  13  3   16
  14  1   15
  14  2   15
  14  3   15