Accuracy

p-xylene    233 p-Xylene

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

    

    #  Species Formula
   223 3,3-Dimethyl pentaneC7H16
   224 3-Ethyl pentaneC7H16
   225 3-Methyl hexaneC7H16
   226 n-HeptaneC7H16
   227 CubaneC8H8
   228 CyclooctatetraeneC8H8
   229 StyreneC8H8
   230 EthylbenzeneC8H10
   231 m-XyleneC8H10
   232 o-XyleneC8H10
   233 p-Xylene C8H10
   234 1,5-CyclooctadieneC8H12
   235 4-Vinyl cyclohexeneC8H12
   236 1-OctyneC8H14
   237 2,5-Dimethyl 2,4-hexadieneC8H14
   238 2-OctyneC8H14
   239 3,4-Dimethyl-(E,E)-2,4-hexadieneC8H14
   240 3,4-Dimethyl-(E,Z)-2,4-hexadieneC8H14
   241 3,4-Dimethyl-(Z,Z)-2,4-hexadieneC8H14
   242 3-OctyneC8H14
   243 4-OctyneC8H14


ΔHf: 4.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
p-Xylene
 H=4.31,0.24 HR=C&P1970
  C    -0.00374677 +1   0.00169714 +1   0.00000844 +1
  C     2.79556825 +1   0.00651752 +1   0.00264822 +1
  C     0.69872811 +1   1.21087819 +1   0.00258297 +1
  C     0.70121531 +1  -1.20229224 +1  -0.00114772 +1
  C     2.08886513 +1   1.21328441 +1   0.00378818 +1
  C     2.09476247 +1  -1.19983704 +1   0.00010006 +1
  C    -1.49530123 +1   0.01255419 +1  -0.00143425 +1
  H     0.15478809 +1   2.15254436 +1   0.00349326 +1
  H     0.16508152 +1  -2.14848935 +1  -0.00311103 +1
  H     2.62950995 +1   2.15687440 +1   0.00584119 +1
  H     2.63413076 +1  -2.14423961 +1  -0.00073623 +1
  C     4.28705485 +1   0.02261325 +1   0.00496906 +1
  H     4.67792446 +1   0.51694848 +1   0.90685208 +1
  H     4.72248881 +1  -0.98463988 +1  -0.02396459 +1
  H     4.68203473 +1   0.56939011 +1  -0.86378906 +1
  H    -1.88909777 +1   0.53212531 +1  -0.88755648 +1
  H    -1.92721645 +1  -0.99659847 +1  -0.00217511 +1
  H    -1.89106367 +1   0.53181684 +1   0.88377751 +1