Accuracy

sec-butyl-tert-butyl ether    846 sec-Butyl-tert-butyl ether

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    #  Species Formula
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O
   839 4-OctanoneC8H16O
   840 OctanalC8H16O
   841 1-OctanolC8H18O
   842 1-Tert-butoxybutaneC8H18O
   843 2-(1,1-Dimethylethoxy)-butaneC8H18O
   844 Di-n-butyl etherC8H18O
   845 Di-sec-butyl etherC8H18O
   846 sec-Butyl-tert-butyl ether C8H18O
   847 tert-Butyl etherC8H18O
   848 tert-Butyl isobutyl etherC8H18O
   849 3,4-Dihydro-1H-2-benzopyranC9H10O
   850 3,4-Dihydro-2H-1-benzopyranC9H10O
   851 Benzyl methyl ketoneC9H10O
   852 2(-1-Methylethyl)-phenolC9H12O
   853 2,4,6-Trimethyl phenolC9H12O
   854 3(-1-Methylethyl)-phenolC9H12O
   855 4-(-1-Methylethyl)-phenolC9H12O
   856 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O


ΔHf: -88.0 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
sec-Butyl-tert-butyl ether
 H=-88.0 HR=NIST
  C     0.17823709 +1  -0.11064432 +1  -0.13313118 +1
  C    -0.01953629 +1   0.83580806 +1  -1.32013646 +1
  C    -1.50813026 +1   0.85188311 +1  -1.71923526 +1
  O    -1.50189418 +1   1.42677687 +1  -3.01545752 +1
  C    -2.75343089 +1   1.55716699 +1  -3.67182178 +1
  C    -3.38683949 +1   0.18342396 +1  -3.92167533 +1
  C    -3.69910945 +1   2.46729262 +1  -2.88007880 +1
  C    -2.33417726 +1   2.21652553 +1  -4.99670437 +1
  C     0.44962561 +1   2.25091966 +1  -0.97520427 +1
  H    -0.43048295 +1   0.18836265 +1   0.72694497 +1
  H    -3.76153617 +1  -0.26863364 +1  -2.99912562 +1
  H     1.22467233 +1  -0.11573893 +1   0.19345466 +1
  H     0.56894031 +1   0.46419413 +1  -2.19573969 +1
  H    -1.92751889 +1  -0.16655881 +1  -1.76520391 +1
  H    -2.11106763 +1   1.47007563 +1  -1.03510920 +1
  H    -2.65241548 +1  -0.50625275 +1  -4.35403594 +1
  H    -0.08825434 +1  -1.14105608 +1  -0.39131155 +1
  H    -4.22797956 +1   0.25789767 +1  -4.61793581 +1
  H    -4.08326658 +1   1.97532886 +1  -1.98215376 +1
  H    -3.17977796 +1   3.37937487 +1  -2.56225774 +1
  H    -4.55966664 +1   2.76572039 +1  -3.48653179 +1
  H    -1.83832685 +1   3.17670967 +1  -4.81192223 +1
  H    -1.61558818 +1   1.58435759 +1  -5.53252686 +1
  H    -3.19462743 +1   2.38928614 +1  -5.64608475 +1
  H     0.26151830 +1   2.93205144 +1  -1.81625918 +1
  H    -0.07630930 +1   2.65178646 +1  -0.10295624 +1
  H     1.52254861 +1   2.27637861 +1  -0.76060631 +1