PM7 Accuracy

styrene    230 Styrene

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

   

    #  Species Formula
   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 CubaneC8H8
   229 CyclooctatetraeneC8H8
   230 Styrene C8H8
   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
   239 2-OctyneC8H14
   240 3,4-Dimethyl-(E,E)-2,4-hexadieneC8H14


DHf: 35.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 SYMMETRY PM7
Styrene
 H=35.3,0.25 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     2.80290577  1    0.0000000  0    0.0000000  0     1     0     0
 XX     1.00000000  0   90.0000000  0    0.0000000  0     2     1     0
 XX     1.00000000  0   90.0000000  0    0.0000000  0     1     2     3
  C     1.39373144  1   59.8643458  1    0.0000000  0     1     2     3
  C     1.39373144  0   59.8643458  0  180.0000000  0     1     2     3
  C     1.40043022  1   59.4838104  1    0.0000000  0     2     1     4
  C     1.40043022  0   59.4838104  0  180.0000000  0     2     1     4
  H     1.08757111  1   90.0000000  0  180.0000000  0     1     4     2
  H     1.08835808  1  119.9451545  1  180.0000000  0     5     1     2
  H     1.08835808  0  119.9451545  0  180.0000000  0     6     1     2
  H     1.08855542  1  119.9403699  1  180.0000000  0     7     2     1
  H     1.08855542  0  119.9403699  0  180.0000000  0     8     2     1
  C     1.46259752  1   91.6672956  1  179.9934000  1     2     3     1
  C     1.33613648  1  125.1502412  1    0.6661562  1    14     2     3
  H     1.09508115  1  114.7454108  1 -179.3613999  1    14     2     3
  H     1.07960797  1  123.0359792  1  179.9908531  1    15    14     2
  H     1.07844072  1  124.3998612  1    0.0097702  1    15    14     2
 
   5  1    6
   5  2    6
   7  1    8
   7  2    8
  10  1   11
  10  2   11
  12  1   13
  12  2   13