PM7 Accuracy

amyl-t-butyl ether    870 Amyl-t-butyl ether

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    #  Species Formula
   860 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   861 cis Octahydro-2H-inden-2-oneC9H14O
   862 trans Octahydro-2H-inden-2-oneC9H14O
   863 CyclononanoneC9H16O
   864 2,6-Dimethyl-4-heptanoneC9H18O
   865 2-NonanoneC9H18O
   866 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   867 5-NonanoneC9H18O
   868 Di-tert-butyl ketoneC9H18O
   869 1-NonanolC9H20O
   870 Amyl-t-butyl ether C9H20O
   871 Butyl 1,1-dimethylpropyl etherC9H20O
   872 4-Phenyl-3-buten-2-oneC10H10O
   873 2-AdamantoneC10H14O
   874 2-Isopropyl-4-methylphenolC10H14O
   875 2-Isopropyl-5-methylphenolC10H14O
   876 2-Isopropyl-6-methylphenolC10H14O
   877 2-Methyl-5-isopropylphenolC10H14O
   878 3-Isopropyl-2-methylphenolC10H14O
   879 3-Methyl-2-isopropylphenolC10H14O
   880 3-Methyl-5-isopropylphenolC10H14O


DHf: -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