PM7 Accuracy

(2.2)metaparacyclophane    369 (2.2)Metaparacyclophane

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

   

    #  Species Formula
   359 3-MethyladamantaneC15H22
   360 4-MethyldiadamantaneC15H22
   361 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-IndeneC15H22
   362 n-NonylcyclohexaneC15H30
   363 PentadecaneC15H32
   364 FluorantheneC16H10
   365 PyreneC16H10
   366 2,7-DimethylphenanthreneC16H14
   367 4,5,9,10-TetrahydropyreneC16H14
   368 9,10-DimethylphenanthreneC16H14
   369 (2.2)Metaparacyclophane C16H16
   370 [2.2]MetacyclophaneC16H16
   371 [2.2]ParacyclophaneC16H16
   372 1,2,3,6,7,8-HexahydropyreneC16H18
   373 Tricyclo[8.2.2.2]-hexadecaneC16H28
   374 1-HexadeceneC16H32
   375 DecylcyclohexaneC16H32
   376 n-UndecylcyclopentaneC16H32
   377 n-DodecylcyclopentaneC17H34
   378 UndecylcyclohexaneC17H34
   379 HeptadecaneC17H36


DHf: 52.2 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
(2.2)Metaparacyclophane
 H=52.18 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39606037  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39853041  1  119.1038575  1    0.0000000  0     2     1     0
  C     1.39803306  1  120.4640210  1   11.5367875  1     3     2     1
  C     1.39614904  1  119.1733921  1  -11.4169995  1     4     3     2
  C     1.39415822  1  119.8295296  1   -3.9137225  1     1     2     3
  C     3.86155685  1   61.9149908  1  -62.0667131  1     6     1     2
  C     1.40045172  1  102.0655071  1   36.7846432  1     7     6     1
  C     1.39882580  1  119.1066774  1  103.6583905  1     8     7     6
  C     1.39326360  1  119.0616526  1  -18.9120658  1     9     8     7
  C     1.39873655  1  119.0403856  1   -0.0634299  1    10     9     8
  C     1.39042139  1   79.5159580  1  117.7745534  1     7     6     8
  C     1.49615744  1  119.4550086  1 -167.8595489  1     8     7     9
  C     1.50446827  1  121.1251054  1  174.7899034  1     2     1     3
  C     2.52370035  1   30.7704178  1  174.7107993  1     5     4     3
  C     1.56206119  1  108.1197816  1 -101.8624710  1    15     5     4
  H     1.08573103  1  120.3856600  1 -173.8163982  1    10     9    11
  H     1.08840553  1  119.6264241  1  174.4318165  1     3     2     4
  H     1.08632721  1  120.0412147  1    7.8140324  1     5     4    15
  H     1.08820366  1  119.7377048  1 -119.4473560  1     6     1     7
  H     1.08571743  1  120.2556915  1 -173.8611632  1     9     8    10
  H     1.08644615  1  120.2498398  1   75.3507891  1    12     7     6
  H     1.10650508  1  111.4164475  1  -26.2857066  1    13     8     7
  H     1.10525080  1  112.1536842  1 -118.6690590  1    13     8    23
  H     1.10608905  1  111.0664231  1   33.5499675  1    14     2     1
  H     1.10792230  1  110.2094289  1  116.8404136  1    14     2    25
  H     1.10748109  1  133.8107325  1  141.9658991  1    15     5    16
  H     2.49302625  1   88.6977245  1    6.4249338  1    19     5     4
  H     1.10527416  1  109.5328705  1 -171.5956615  1    16    15     5
  H     1.10651669  1  109.4834290  1  115.8651967  1    16    15    29
  H     1.08630823  1  120.1289160  1 -178.6750459  1     1     2     6
  H     1.08646101  1   82.9031265  1  122.6505332  1     7     6    12