Accuracy

cyclooctatetraene    228 Cyclooctatetraene

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    #  Species Formula
   218 2,2,3-Trimethyl butaneC7H16
   219 2,2-Dimethyl pentaneC7H16
   220 2,3-Dimethyl pentaneC7H16
   221 2,4-Dimethyl pentaneC7H16
   222 2-Methyl hexaneC7H16
   223 3,3-Dimethyl pentaneC7H16
   224 3-Ethyl pentaneC7H16
   225 3-Methyl hexaneC7H16
   226 n-HeptaneC7H16
   227 CubaneC8H8
   228 Cyclooctatetraene C8H8
   229 StyreneC8H8
   230 EthylbenzeneC8H10
   231 m-XyleneC8H10
   232 o-XyleneC8H10
   233 p-XyleneC8H10
   234 1,5-CyclooctadieneC8H12
   235 4-Vinyl cyclohexeneC8H12
   236 1-OctyneC8H14
   237 2,5-Dimethyl 2,4-hexadieneC8H14
   238 2-OctyneC8H14


ΔHf: 70.7 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
Cyclooctatetraene
 H=70.7 HR=G3-99
  C    -0.00289540 +1   0.01104870 +1   0.00752276 +1
  C     1.33147699 +1  -0.09229845 +1   0.01190540 +1
  C     2.09315371 +1  -0.97615973 +1   0.89304277 +1
  C     1.99027179 +1  -2.31059742 +1   0.89460921 +1
  C     1.10155445 +1  -3.06858269 +1   0.01526775 +1
  C    -0.23292106 +1  -2.96508442 +1   0.01056866 +1
  C    -1.00040868 +1  -2.07903337 +1   0.88453576 +1
  C    -0.89721018 +1  -0.74457992 +1   0.88325996 +1
  H    -0.51378551 +1   0.70324504 +1  -0.66641401 +1
  H     1.94716029 +1   0.51205533 +1  -0.65891484 +1
  H     2.79055931 +1  -0.46003783 +1   1.55766905 +1
  H     2.60068243 +1  -2.92602389 +1   1.55985879 +1
  H     1.61662178 +1  -3.76277482 +1  -0.65338426 +1
  H    -0.84418941 +1  -3.57164877 +1  -0.66217433 +1
  H    -1.70226727 +1  -2.59327854 +1   1.54558676 +1
  H    -1.51160964 +1  -0.12742494 +1   1.54343376 +1