PM7 Accuracy

octanal    843 Octanal

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

   

    #  Species Formula
   833 6-Methyl-5-hepten-2-oneC8H14O
   834 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   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 Octanal C8H16O
   844 1-OctanolC8H18O
   845 1-Tert-butoxybutaneC8H18O
   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


DHf: -69.8 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
Octanal
 H=-69.77 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52898033  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53445485  1  110.8470971  1    0.0000000  0     2     1     0
  C     1.53375062  1  110.7881014  1  179.9042706  1     3     2     1
  C     1.53399751  1  110.6559822  1  179.9680346  1     4     3     2
  C     1.53458672  1  110.6203301  1  179.9025738  1     5     4     3
  C     1.52888344  1  110.6059078  1  179.9793914  1     6     5     4
  C     1.50364299  1  112.1061734  1  179.8983192  1     7     6     5
  O     1.20649857  1  121.4879822  1 -179.8721485  1     8     7     6
  H     1.09565629  1  111.4682237  1  -59.9836211  1     1     2     3
  H     1.09565436  1  111.4575449  1  120.1591009  1     1     2    10
  H     1.09568802  1  111.2050040  1  119.9115806  1     1     2    11
  H     1.10631311  1  109.9360882  1  121.9849138  1     2     1     3
  H     1.10637100  1  109.9235786  1  116.1228469  1     2     1    13
  H     1.10595723  1  109.9035603  1  122.0057493  1     3     2     4
  H     1.10606024  1  109.9060188  1  116.0460021  1     3     2    15
  H     1.10601439  1  109.9339604  1  121.9663469  1     4     3     5
  H     1.10608857  1  109.9253208  1  116.1631682  1     4     3    17
  H     1.10627184  1  109.9113412  1  121.9603717  1     5     4     6
  H     1.10636715  1  109.9165270  1  116.1378674  1     5     4    19
  H     1.10718502  1  109.7027237  1  122.0282954  1     6     5     7
  H     1.10720821  1  109.7048865  1  116.0366329  1     6     5    21
  H     1.11112197  1  110.7188062  1  122.5180040  1     7     6     8
  H     1.11124750  1  110.7140152  1  115.0326124  1     7     6    23
  H     1.09703576  1  117.9972032  1 -179.9927529  1     8     7     9