Accuracy

toluene    206 Toluene

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    #  Species Formula
   196 2,3-Dimethyl butaneC6H14
   197 2-Methyl pentaneC6H14
   198 3-Methyl pentaneC6H14
   199 n-HexaneC6H14
   200 Phenyl lithiumH5LiC6
   201 TriethylboraneH15BC6
   202 Benzyl, cationC7H7
   203 Tropylium, cationC7H7
   204 CycloheptatrieneC7H8
   205 NorbornadieneC7H8
   206 Toluene C7H8
   207 1,2-Dimethyl cyclopenteneC7H12
   208 1-Ethyl cyclopenteneC7H12
   209 1-Methyl cyclohexeneC7H12
   210 NorbornaneC7H12
   211 1,1-Dimethyl cyclopentaneC7H14
   212 1,2-cis-Dimethyl cyclopentaneC7H14
   213 1,2-trans-Dimethyl cyclopentaneC7H14
   214 1,3-cis-Dimethyl cyclopentaneC7H14
   215 1-HepteneC7H14
   216 Ethyl cyclopentaneC7H14


ΔHf: 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