Accuracy

cis-1,2-epoxycyclooctane    833 cis-1,2-Epoxycyclooctane

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

    

    #  Species Formula
   823 Bicyclo[2.2.2]octanoneC8H12O
   824 Bicyclo[3.2.1]octan-2-oneC8H12O
   825 Bicyclo[3.2.1]octan-3-oneC8H12O
   826 Bicyclo[3.2.1]octan-8-oneC8H12O
   827 cis-Bicyclo[3.3.0]-octan-2-oneC8H12O
   828 trans-Bicyclo[3.3.0]-octan-2-oneC8H12O
   829 3-Oxabicyclo[3,2,2]nonaneC8H14O
   830 6-Methyl-5-hepten-2-oneC8H14O
   831 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   832 Bicyclo(2.2.2)octan-2-olC8H14O
   833 cis-1,2-Epoxycyclooctane C8H14O
   834 CyclooctanoneC8H14O
   835 2,2,4-Trimethyl-3-pentanoneC8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O
   839 4-OctanoneC8H16O
   840 OctanalC8H16O
   841 1-OctanolC8H18O
   842 1-Tert-butoxybutaneC8H18O
   843 2-(1,1-Dimethylethoxy)-butaneC8H18O


ΔHf: -39.5 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
cis-1,2-Epoxycyclooctane
 H=-39.5 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.50662307 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53677785 +1  109.6334634 +1    0.0000000 +0     2     1     0
  C     1.53578934 +1  113.9803584 +1  115.6019809 +1     3     2     1
  C     1.53598166 +1  115.2974337 +1  -44.5717514 +1     4     3     2
  C     1.53759518 +1  114.3971596 +1  -46.7660578 +1     5     4     3
  C     1.53798378 +1  112.4953989 +1  107.9733154 +1     6     5     4
  C     1.49582890 +1  122.5325119 +1  -79.9601816 +1     1     2     3
  H     1.09577606 +1  118.3105390 +1  154.5637507 +1     8     1     2
  O     1.42969983 +1  116.8671501 +1  -68.3841819 +1     1     2     8
  H     1.10777384 +1  110.5789258 +1  123.0791008 +1     2     1     3
  H     1.10741674 +1  109.9186661 +1  115.0960543 +1     2     1    11
  H     1.10805741 +1  109.9614042 +1 -122.8321785 +1     3     2     4
  H     1.10722201 +1  109.5962617 +1 -114.9847638 +1     3     2    13
  H     1.10776908 +1  108.5965425 +1 -122.9017105 +1     4     3     5
  H     1.10824521 +1  109.1777629 +1 -114.7130075 +1     4     3    15
  H     1.10811442 +1  108.4337068 +1 -122.1946667 +1     5     4     6
  H     1.10734625 +1  109.3992008 +1 -113.7383868 +1     5     4    17
  H     1.10526965 +1  110.4049404 +1 -123.5976637 +1     6     5     7
  H     1.10681080 +1  109.2362755 +1 -115.0838274 +1     6     5    19
  H     1.11045279 +1  110.7185568 +1   22.3696101 +1     7     6     5
  H     1.10886168 +1  109.7149513 +1  114.9073468 +1     7     6    21
  H     1.09636797 +1  114.3871888 +1 -135.6906725 +1     1     2    10