PM7 Accuracy

butyl 1,1-dimethylpropyl ether    871 Butyl 1,1-dimethylpropyl ether

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

   

    #  Species Formula
   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 etherC9H20O
   871 Butyl 1,1-dimethylpropyl ether C9H20O
   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
   881 4-Isopropyl-2-methylphenolC10H14O


DHf: -91.3 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
Butyl 1,1-dimethylpropyl ether
 H=-91.35 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.41379448  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53390860  1  108.0321048  1    0.0000000  0     2     1     0
  C     1.53149720  1  110.4808984  1 -170.5664696  1     3     2     1
  C     1.52923128  1  110.6966860  1 -179.0037358  1     4     3     2
  C     1.41847829  1  118.1181362  1 -108.0071023  1     1     2     3
  C     1.53308750  1  110.4160830  1  -64.1609630  1     6     1     2
  C     1.53410356  1  111.3917209  1  123.6185873  1     6     1     7
  C     1.54792825  1  101.9865024  1  116.9938035  1     6     1     8
  H     1.10862241  1  108.5435500  1  -60.1727274  1     9     6     1
  H     1.10705405  1  103.0063033  1 -118.0425444  1     2     1     3
  H     1.09956654  1  112.8205116  1 -117.4170479  1     2     1    11
  H     1.10733162  1  109.2660219  1  121.9505870  1     3     2     4
  H     1.10427880  1  110.2449428  1  115.3597216  1     3     2    13
  H     1.10696198  1  110.0748322  1 -121.5933092  1     4     3     5
  H     1.10624361  1  110.1868279  1 -116.6388097  1     4     3    15
  H     1.09598810  1  111.3600360  1  -59.8078619  1     5     4     3
  H     1.09563401  1  111.4473078  1  119.9838424  1     5     4    17
  H     1.09522659  1  111.3071784  1  120.0672043  1     5     4    18
  H     1.09375535  1  112.1708818  1   78.4342894  1     7     6     1
  H     1.09717906  1  110.4661363  1 -119.8416011  1     7     6    20
  H     1.09429596  1  111.1914414  1 -119.6131726  1     7     6    21
  H     1.09455964  1  111.8426692  1  -67.5221356  1     8     6     1
  H     1.09638113  1  110.7727187  1  119.7458727  1     8     6    23
  H     1.09439670  1  111.2127056  1  120.0531986  1     8     6    24
  H     1.10429683  1  109.3444116  1 -115.9045807  1     9     6    10
  C     1.52709633  1  112.5154258  1 -123.0360268  1     9     6    26
  H     1.09897600  1  110.7997808  1  -51.9743405  1    27     9     6
  H     1.09494579  1  111.1996603  1 -119.7103136  1    27     9    28
  H     1.09464560  1  111.7882221  1 -120.4812788  1    27     9    29