PM7 Accuracy

1-tert-butoxybutane    845 1-Tert-butoxybutane

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    #  Species Formula
   835 Bicyclo(2.2.2)octan-2-olC8H14O
   836 cis-1,2-EpoxycyclooctaneC8H14O
   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-butoxybutane C8H18O
   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 etherC8H18O
   852 3,4-Dihydro-1H-2-benzopyranC9H10O
   853 3,4-Dihydro-2H-1-benzopyranC9H10O
   854 Benzyl methyl ketoneC9H10O
   855 2(-1-Methylethyl)-phenolC9H12O


DHf: -86.3 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
1-Tert-butoxybutane
 H=-86.28 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52912255  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53111045  1  110.6959933  1    0.0000000  0     2     1     0
  C     1.53333573  1  110.4476510  1 -179.9873313  1     3     2     1
  O     1.41894427  1  103.4647440  1 -179.8192036  1     4     3     2
  C     1.41825102  1  117.2208473  1 -179.7555136  1     5     4     3
  C     1.53351639  1  111.0091689  1  -61.8056502  1     6     5     4
  C     1.53369902  1  110.9373792  1  124.2401504  1     6     5     7
  C     1.53793897  1  101.5440686  1  117.8408337  1     6     5     8
  H     1.09590492  1  111.4149177  1  -59.8184532  1     1     2     3
  H     1.09588616  1  111.4059326  1  119.9937430  1     1     2    10
  H     1.09525715  1  111.2674218  1  119.9979662  1     1     2    11
  H     1.10662674  1  109.8803795  1  121.9376269  1     2     1     3
  H     1.10670967  1  109.8604401  1  116.2080008  1     2     1    13
  H     1.10649514  1  110.8800298  1  121.7489232  1     3     2     4
  H     1.10673881  1  110.8603234  1  116.5582435  1     3     2    15
  H     1.10248521  1  111.7958450  1  118.1809072  1     4     3     5
  H     1.10228659  1  111.8582964  1  123.5875805  1     4     3    17
  H     1.09666713  1  110.4540718  1  -46.9292312  1     7     6     5
  H     1.09335104  1  112.0889383  1  120.1010376  1     7     6    19
  H     1.09416864  1  111.1056079  1  120.3216145  1     7     6    20
  H     1.09348959  1  112.0613059  1  -72.9098039  1     8     6     5
  H     1.09674448  1  110.4462630  1  119.8854214  1     8     6    22
  H     1.09394748  1  111.1565558  1  119.6624516  1     8     6    23
  H     1.09652940  1  110.6671399  1  -59.4124484  1     9     6     5
  H     1.09651378  1  110.6738906  1  118.3017624  1     9     6    25
  H     1.09187113  1  111.4473996  1  120.8648407  1     9     6    26