Accuracy

ethylbenzene    230 Ethylbenzene

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    #  Species Formula
   220 2,3-Dimethyl pentaneC7H16
   221 2,4-Dimethyl pentaneC7H16
   222 2-Methyl hexaneC7H16
   223 3,3-Dimethyl pentaneC7H16
   224 3-Ethyl pentaneC7H16
   225 3-Methyl hexaneC7H16
   226 n-HeptaneC7H16
   227 CubaneC8H8
   228 CyclooctatetraeneC8H8
   229 StyreneC8H8
   230 Ethylbenzene C8H10
   231 m-XyleneC8H10
   232 o-XyleneC8H10
   233 p-XyleneC8H10
   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


ΔHf: 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