Accuracy

anisole    785 Anisole

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    #  Species Formula
   775 Diethyl ketoneC5H10O
   776 TetrahydropyranC5H10O
   777 t-Butyl methyl etherC5H12O
   778 Phenoxy, anionC6H5O
   779 PhenolC6H6O
   780 4-Methyl-3-penten-2-oneC6H10O
   781 CyclohexanoneC6H10O
   782 Methyl neopentyl ketoneC6H12O
   783 Di-isopropyl etherC6H14O
   784 BenzaldehydeC7H6O
   785 Anisole C7H8O
   786 m-CresolC7H8O
   787 o-CresolC7H8O
   788 p-CresolC7H8O
   789 2-Methyl-5-hexen-3-yn-2-olC7H10O
   790 2-NorbornanoneC7H10O
   791 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O
   792 Norbornan-7-oneC7H10O
   793 1-Methoxy cyclohexeneC7H12O
   794 Bicyclo[2.2.1]heptan-7-olC7H12O
   795 cis-1,2-EpoxycycloheptaneC7H12O


ΔHf: -17.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.4 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 8.4 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
Anisole
 DR=NLM1967 D=1.38 H=-17.3 HR=C&P1970 I=8.4 IR=LLNBS82
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.76977360 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39129569 +1   59.9016847 +1    0.0000000 +0     1     2     0
  C     1.39830993 +1  120.0077840 +1    0.0047254 +1     1     3     2
  C     1.39375404 +1   60.9514776 +1   -0.0073204 +1     2     1     3
  C     1.40509318 +1  121.7280370 +1   -0.0003693 +1     2     5     3
  O     1.35996695 +1  125.6549331 +1 -179.9730174 +1     2     5     3
  C     1.42030730 +1  117.2970849 +1   -0.1809803 +1     7     2     5
  H     1.08626094 +1  120.1692404 +1 -179.9951445 +1     1     3     5
  H     1.08958488 +1  119.8742847 +1 -179.9932839 +1     3     1     4
  H     1.08980675 +1  119.7204381 +1  179.9933356 +1     4     1     3
  H     1.08337760 +1  121.6021854 +1  179.9989454 +1     5     2     6
  H     1.08643728 +1  119.7165889 +1 -179.9988387 +1     6     2     5
  H     1.09896427 +1  102.1538918 +1  179.9818656 +1     8     7     2
  H     1.09438821 +1  110.9597296 +1   62.2553281 +1     8     7     2
  H     1.09437948 +1  110.9396150 +1  -62.2971280 +1     8     7     2