PM7 Accuracy

ethylbenzene    231 Ethylbenzene

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    #  Species Formula
   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 StyreneC8H8
   231 Ethylbenzene C8H10
   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
   241 3,4-Dimethyl-(E,Z)-2,4-hexadieneC8H14


DHf: 7.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.8 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.
  
 PM7
Ethylbenzene
 H=7.15,0.19 HR=C&P1970 I=8.8 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     2.79242560  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     1.39368856  1   59.9248193  1    0.0000000  0     1     2     3
  C     1.39389114  1   59.9323297  1  180.0000000  0     1     2     3
  C     1.39653089  1   59.8534680  1    0.0000000  0     2     1     4
  C     1.39674535  1   59.8596310  1  180.0000000  0     2     1     4
  H     1.08720346  1   90.0038014  1  180.0000000  0     1     4     2
  H     1.08821018  1  119.9347863  1  180.0000000  0     5     1     2
  H     1.08817308  1  119.9371984  1  180.0000000  0     6     1     2
  H     1.08753353  1  119.9205982  1  180.0000000  0     7     2     1
  H     1.08750737  1  119.9225640  1  180.0000000  0     8     2     1
  C     1.49912471  1   90.0044039  1  180.0000000  0     2     3     1
  C     1.53089364  1  109.9594543  1  -90.0000000  0    14     2     3
  H     1.10915296  1  110.7781689  1  148.1823066  1    14     2     3
  H     1.10915400  1  110.7838569  1   31.8356508  1    14     2     3
  H     1.09648947  1  111.2611227  1  -59.8399305  1    15    14     2
  H     1.09514105  1  111.3208104  1  179.9033622  1    15    14     2
  H     1.09650492  1  111.2700818  1   59.6395716  1    15    14     2