PM7 Accuracy

t-butyl ethyl ketone    805 t-Butyl ethyl ketone

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    #  Species Formula
   795 Norbornan-7-oneC7H10O
   796 1-Methoxy cyclohexeneC7H12O
   797 Bicyclo[2.2.1]heptan-7-olC7H12O
   798 cis-1,2-EpoxycycloheptaneC7H12O
   799 CycloheptanoneC7H12O
   800 2,4-Dimethyl 3-pentanoneC7H14O
   801 2-Methyl cis-cyclohexanolC7H14O
   802 3,3-Dimethyl-2-pentanoneC7H14O
   803 4-HeptanoneC7H14O
   804 HeptanalC7H14O
   805 t-Butyl ethyl ketone C7H14O
   806 n-HeptanolC7H16O
   807 t-Butyl isopropyl etherC7H16O
   808 BenzofuranC8H6O
   809 1,3-Dihydro isobenzofuranC8H8O
   810 1-PhenylethenolC8H8O
   811 2,3-Dihydro-benzofuranC8H8O
   812 AcetophenoneC8H8O
   813 2,3-Dimethyl phenolC8H10O
   814 2,4-Dimethyl phenolC8H10O
   815 2,5-Dimethyl phenolC8H10O


DHf: -75.0 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
t-Butyl ethyl ketone
 H=-75 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.51077320  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52479389  1  111.0331491  1    0.0000000  0     2     1     0
  C     1.53390772  1  118.1205623  1 -179.8353770  1     1     2     3
  C     1.53273045  1  109.1446320  1  -60.2526462  1     4     1     2
  C     1.53282450  1  109.1409141  1  121.0108943  1     4     1     5
  C     1.53321470  1  108.7318384  1  119.5250793  1     4     1     6
  O     1.20465609  1  121.3208971  1 -179.9942501  1     1     2     4
  H     1.10841765  1  109.7532754  1  122.1761230  1     2     1     3
  H     1.10864301  1  109.6935646  1  115.7790426  1     2     1     9
  H     1.09841536  1  111.2247271  1  -59.4491812  1     3     2     1
  H     1.09847266  1  111.2334670  1  118.2665670  1     3     2    11
  H     1.09438481  1  111.7044185  1  120.8628373  1     3     2    12
  H     1.09665467  1  111.4471992  1  -55.3990460  1     5     4     1
  H     1.09442136  1  112.3256469  1  121.4504538  1     5     4    14
  H     1.09740068  1  110.7391512  1  119.5364833  1     5     4    15
  H     1.09446108  1  112.3349589  1  -65.5924252  1     6     4     1
  H     1.09686931  1  111.4031556  1  121.2098560  1     6     4    17
  H     1.09720892  1  110.7742381  1  119.0681241  1     6     4    18
  H     1.09779398  1  111.2407025  1  -59.1141925  1     7     4     1
  H     1.09773862  1  111.2360819  1  118.3065046  1     7     4    20
  H     1.09362021  1  111.7572166  1  120.8428826  1     7     4    21