Accuracy

t-butyl ethyl ketone    802 t-Butyl ethyl ketone

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

    

    #  Species Formula
   792 Norbornan-7-oneC7H10O
   793 1-Methoxy cyclohexeneC7H12O
   794 Bicyclo[2.2.1]heptan-7-olC7H12O
   795 cis-1,2-EpoxycycloheptaneC7H12O
   796 CycloheptanoneC7H12O
   797 2,4-Dimethyl 3-pentanoneC7H14O
   798 2-Methyl cis-cyclohexanolC7H14O
   799 3,3-Dimethyl-2-pentanoneC7H14O
   800 4-HeptanoneC7H14O
   801 HeptanalC7H14O
   802 t-Butyl ethyl ketone C7H14O
   803 n-HeptanolC7H16O
   804 t-Butyl isopropyl etherC7H16O
   805 BenzofuranC8H6O
   806 1,3-Dihydro isobenzofuranC8H8O
   807 1-PhenylethenolC8H8O
   808 2,3-Dihydro-benzofuranC8H8O
   809 AcetophenoneC8H8O
   810 2,3-Dimethyl phenolC8H10O
   811 2,4-Dimethyl phenolC8H10O
   812 2,5-Dimethyl phenolC8H10O


ΔHf: -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