PM7 Accuracy

toluene    207 Toluene

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    #  Species Formula
   197 2,3-Dimethyl butaneC6H14
   198 2-Methyl pentaneC6H14
   199 3-Methyl pentaneC6H14
   200 n-HexaneC6H14
   201 Phenyl lithiumH5LiC6
   202 TriethylboraneH15BC6
   203 Benzyl, cationC7H7
   204 Tropylium, cationC7H7
   205 CycloheptatrieneC7H8
   206 NorbornadieneC7H8
   207 Toluene C7H8
   208 1,2-Dimethyl cyclopenteneC7H12
   209 1-Ethyl cyclopenteneC7H12
   210 1-Methyl cyclohexeneC7H12
   211 NorbornaneC7H12
   212 1,1-Dimethyl cyclopentaneC7H14
   213 1,2-cis-Dimethyl cyclopentaneC7H14
   214 1,2-trans-Dimethyl cyclopentaneC7H14
   215 1,3-cis-Dimethyl cyclopentaneC7H14
   216 1-HepteneC7H14
   217 Ethyl cyclopentaneC7H14


DHf: 12.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.4 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 8.8 eV,     REF: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
  
 SYMMETRY PM7
Toluene
 I=8.82 HR=C&P1970 D=0.36 H=11.99,0.10 IR=TBBB1970 DR=NLM1967
  C    -0.00184696  1  -0.00156217  1   0.00009485  1
  C     2.79221297  1  -0.00895201  1  -0.00133252  1
  C     0.70038163  1   1.20234421  1   0.04074195  1
  C     0.69379194  1  -1.20792481  1  -0.04183252  1
  C     2.09230152  1   1.20056219  1   0.04065237  1
  C     2.08751798  1  -1.21384262  1  -0.04199538  1
  H    -1.08875127  1   0.00154422  1   0.00027007  1
  H     0.15912027  1   2.14600093  1   0.07351898  1
  H     0.14852853  1  -2.14916998  1  -0.07365784  1
  H     2.63671654  1   2.14096856  1   0.07247745  1
  H     2.62324269  1  -2.15914832  1  -0.07475599  1
  C     4.28371679  1   0.00059070  1  -0.00167533  1
  H     4.67958444  1   0.49289169  1   0.89898801  1
  H     4.71606817  1  -1.00768567  1  -0.03275674  1
  H     4.67835155  1   0.54712086  1  -0.87084079  1