Accuracy

amyl-t-butyl ether    867 Amyl-t-butyl ether

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

    

    #  Species Formula
   857 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   858 cis Octahydro-2H-inden-2-oneC9H14O
   859 trans Octahydro-2H-inden-2-oneC9H14O
   860 CyclononanoneC9H16O
   861 2,6-Dimethyl-4-heptanoneC9H18O
   862 2-NonanoneC9H18O
   863 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   864 5-NonanoneC9H18O
   865 Di-tert-butyl ketoneC9H18O
   866 1-NonanolC9H20O
   867 Amyl-t-butyl ether C9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-oneC10H10O
   870 2-AdamantoneC10H14O
   871 2-Isopropyl-4-methylphenolC10H14O
   872 2-Isopropyl-5-methylphenolC10H14O
   873 2-Isopropyl-6-methylphenolC10H14O
   874 2-Methyl-5-isopropylphenolC10H14O
   875 3-Isopropyl-2-methylphenolC10H14O
   876 3-Methyl-2-isopropylphenolC10H14O
   877 3-Methyl-5-isopropylphenolC10H14O


ΔHf: -91.0 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
Amyl-t-butyl ether
 H=-91.0 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.41265830 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53378751 +1  108.4825284 +1    0.0000000 +0     2     1     0
  C     1.53098138 +1  110.3149538 +1 -169.4104647 +1     3     2     1
  C     1.53513040 +1  110.5844995 +1 -179.2475394 +1     4     3     2
  C     1.41992935 +1  118.3882309 +1 -105.2703905 +1     1     2     3
  C     1.53405897 +1  110.1975499 +1  -65.6694285 +1     6     1     2
  C     1.53213336 +1  111.6794795 +1  124.2316189 +1     6     1     7
  C     1.53773557 +1  101.4914322 +1  118.2037568 +1     6     1     8
  H     1.09628144 +1  110.7367134 +1   59.6826957 +1     9     6     1
  H     1.10790014 +1  102.7342938 +1 -118.1257609 +1     2     1     3
  H     1.10012425 +1  112.8794682 +1 -117.0550594 +1     2     1    11
  H     1.10713284 +1  109.1939067 +1  121.9166872 +1     3     2     4
  H     1.10400742 +1  110.2994317 +1  115.4509842 +1     3     2    13
  H     1.10619929 +1  110.2224658 +1 -121.6328090 +1     4     3     5
  H     1.10584534 +1  110.2553903 +1 -116.6510759 +1     4     3    15
  H     1.10652661 +1  109.9683412 +1  -57.8475305 +1     5     4     3
  H     1.10606154 +1  110.0655613 +1  116.2767753 +1     5     4    17
  C     1.52884836 +1  110.8499483 +1  121.8999813 +1     5     4    18
  H     1.09343954 +1  112.0619928 +1   72.1893624 +1     7     6     1
  H     1.09653534 +1  110.4018893 +1 -119.7159676 +1     7     6    20
  H     1.09371448 +1  111.1548913 +1 -119.7273645 +1     7     6    21
  H     1.09410747 +1  111.8039426 +1  -68.3602449 +1     8     6     1
  H     1.09615290 +1  110.6354280 +1  120.0070464 +1     8     6    23
  H     1.09409815 +1  111.1124214 +1  119.6973515 +1     8     6    24
  H     1.09635280 +1  110.6853855 +1 -118.4240581 +1     9     6    10
  H     1.09207295 +1  111.3142263 +1 -120.7587423 +1     9     6    26
  H     1.09552537 +1  111.4642716 +1  -59.8741883 +1    19     5     4
  H     1.09570178 +1  111.4305138 +1  120.1452840 +1    19     5    28
  H     1.09544156 +1  111.2753392 +1  119.8976042 +1    19     5    29