PM7 Accuracy

tert-butyl isobutyl ether    851 tert-Butyl isobutyl ether

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    #  Species Formula
   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 etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl ether C8H18O
   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
   859 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   860 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   861 cis Octahydro-2H-inden-2-oneC9H14O


DHf: -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
tert-Butyl isobutyl ether
 H=-88.0 HR=NIST
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.09516106  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53094388  1  111.6134819  1    0.0000000  0     2     1     0
  C     1.54059668  1  109.3737871  1  -59.8126345  1     3     2     1
  O     1.41864636  1  104.1933671  1 -165.5475161  1     4     3     2
  C     1.41874390  1  117.0443270  1 -158.4111085  1     5     4     3
  C     1.53208868  1  111.4063073  1  -53.9809507  1     6     5     4
  C     1.53415609  1  110.1456109  1  124.1073224  1     6     5     7
  C     1.53705952  1  101.7245055  1  117.5623063  1     6     5     8
  C     1.53052539  1  110.9335488  1  121.8111589  1     3     2     4
  H     1.09530445  1  107.8188038  1 -122.8548187  1     2     1     3
  H     1.09607089  1  107.3547714  1 -115.3954755  1     2     1    11
  H     1.11860878  1  109.4486942  1  120.0180082  1     3     2    10
  H     1.10378711  1  111.8612425  1  116.0238468  1     4     3     5
  H     1.10047377  1  111.7723396  1  123.2891803  1     4     3    14
  H     1.09665474  1  110.6320391  1  -47.9080997  1     7     6     5
  H     1.09373844  1  112.1046736  1  120.0584635  1     7     6    16
  H     1.09458055  1  111.1843878  1  120.2857857  1     7     6    17
  H     1.09362620  1  112.0994967  1  -73.8417241  1     8     6     5
  H     1.09694559  1  110.3205218  1  119.5300278  1     8     6    19
  H     1.09368756  1  111.3401669  1  119.8362685  1     8     6    20
  H     1.09661297  1  110.7901864  1  -58.4213643  1     9     6     5
  H     1.09655517  1  110.7450724  1  118.3604951  1     9     6    22
  H     1.09216136  1  111.4739930  1  120.8213323  1     9     6    23
  H     1.09852252  1  110.2719689  1 -175.9047169  1    10     3     2
  H     1.09406807  1  111.8853128  1  119.7407223  1    10     3    25
  H     1.09456285  1  111.3626627  1  120.7232065  1    10     3    26