PM7 Accuracy

di-n-butyl ether    847 Di-n-butyl ether

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    #  Species Formula
   837 CyclooctanoneC8H14O
   838 2,2,4-Trimethyl-3-pentanoneC8H16O
   839 2-OctanoneC8H16O
   840 3,3,4-Trimethyl pentan-2-oneC8H16O
   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 ether C8H18O
   848 Di-sec-butyl etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl etherC8H18O
   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


DHf: -79.8 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
Di-n-butyl ether
 H=-79.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52899317  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53150881  1  110.6332413  1    0.0000000  0     2     1     0
  C     1.53196103  1  110.4444712  1 -179.8244785  1     3     2     1
  O     1.42177507  1  103.9043500  1 -178.9934554  1     4     3     2
  C     1.42112617  1  113.0564536  1 -174.9088015  1     5     4     3
  C     1.53194861  1  103.8609876  1  174.8438289  1     6     5     4
  C     1.53148680  1  110.4088464  1  178.9204917  1     7     6     5
  C     1.52896991  1  110.6403713  1  179.8965287  1     8     7     6
  H     1.09599101  1  111.4021737  1  -59.8914295  1     1     2     3
  H     1.09594160  1  111.3997963  1  120.0113772  1     1     2    10
  H     1.09534241  1  111.2702145  1  119.9895397  1     1     2    11
  H     1.10654646  1  109.9170710  1  121.8879184  1     2     1     3
  H     1.10661567  1  109.8845511  1  116.2717468  1     2     1    13
  H     1.10664885  1  110.8751241  1  121.7271563  1     3     2     4
  H     1.10705880  1  110.8186253  1  116.5915121  1     3     2    15
  H     1.10322321  1  112.0408785  1  117.8599040  1     4     3     5
  H     1.10312866  1  111.8035628  1  123.5247270  1     4     3    17
  H     1.10364370  1  109.2420813  1  119.7472002  1     6     5     7
  H     1.10332003  1  110.1648025  1  120.3211229  1     6     5    19
  H     1.10660904  1  109.6893166  1  122.4428207  1     7     6     8
  H     1.10698130  1  109.6368264  1  115.1847564  1     7     6    21
  H     1.10661521  1  110.1902675  1  121.7248095  1     8     7     9
  H     1.10669961  1  110.1750302  1  116.5855549  1     8     7    23
  H     1.09597376  1  111.3981303  1  -60.1282108  1     9     8     7
  H     1.09603558  1  111.4057104  1  120.0039952  1     9     8    25
  H     1.09539333  1  111.2882689  1  119.9919720  1     9     8    26