PM7 Accuracy

di-sec-butyl ether    848 Di-sec-butyl ether

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   838 2,2,4-Trimethyl-3-pentanoneC8H16O
   839 2-OctanoneC8H16O
   840 3,3,4-Trimethyl pentan-2-oneC8H16O
   841 3-OctanoneC8H16O
   842 4-OctanoneC8H16O
   843 OctanalC8H16O
   844 1-OctanolC8H18O
   845 1-Tert-butoxybutaneC8H18O
   846 2-(1,1-Dimethylethoxy)-butaneC8H18O
   847 Di-n-butyl etherC8H18O
   848 Di-sec-butyl ether C8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl etherC8H18O
   852 3,4-Dihydro-1H-2-benzopyranC9H10O
   853 3,4-Dihydro-2H-1-benzopyranC9H10O
   854 Benzyl methyl ketoneC9H10O
   855 2(-1-Methylethyl)-phenolC9H12O
   856 2,4,6-Trimethyl phenolC9H12O
   857 3(-1-Methylethyl)-phenolC9H12O
   858 4-(-1-Methylethyl)-phenolC9H12O


DHf: -86.3 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Di-sec-butyl ether
 H=-86.3 HR=NIST
  C     0.00668914  1   0.01571781  1  -0.01945554  1
  C     1.42674888  1   0.56354582  1   0.09390754  1
  C     2.45676892  1  -0.45283954  1  -0.42915630  1
  C     2.49588228  1  -0.51979907  1  -1.95604854  1
  O     3.73331672  1  -0.19971720  1   0.11452369  1
  C     4.36897281  1   1.03039876  1  -0.21423878  1
  C     4.67128192  1   1.70176834  1   1.12817869  1
  C     5.65008873  1   0.64692103  1  -0.97863426  1
  C     6.23968642  1   1.84791333  1  -1.71140007  1
  H    -0.26993526  1  -0.17160695  1  -1.06296077  1
  H    -0.10636370  1  -0.92640673  1   0.52931381  1
  H    -0.72438324  1   0.72214183  1   0.39101020  1
  H     1.51341671  1   1.52001782  1  -0.45036196  1
  H     1.66324488  1   0.79446733  1   1.15191222  1
  H     2.26521519  1  -1.46559469  1   0.00617262  1
  H     2.70047896  1   0.45669350  1  -2.40560767  1
  H     3.28271578  1  -1.20634386  1  -2.29070846  1
  H     1.54360930  1  -0.87821824  1  -2.35966645  1
  H     3.71317870  1   1.67139875  1  -0.83890498  1
  H     5.19313499  1   1.00736009  1   1.79914366  1
  H     5.29876607  1   2.58785156  1   0.99905527  1
  H     3.74775421  1   2.00077776  1   1.63456514  1
  H     6.38780587  1   0.21102301  1  -0.28019101  1
  H     5.41504541  1  -0.16569543  1  -1.69317100  1
  H     5.53954881  1   2.25510287  1  -2.44951839  1
  H     6.49925573  1   2.65581796  1  -1.01791173  1
  H     7.15550642  1   1.57246298  1  -2.24743920  1