PM7 Accuracy

diadamantane    348 Diadamantane

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

   

    #  Species Formula
   338 9,10-Dihydro-phenanthreneC14H12
   339 9-Methyl-9H-fluoreneC14H12
   340 OctaleneC14H12
   341 StilbeneC14H12
   342 1,2,3,4-TetrahydrophenanthreneC14H14
   343 4,4'-DimethylbiphenylC14H14
   344 BibenzylC14H14
   345 o,o'-Dimethyl biphenyl, for torsion (Torsion angle) (Geo)C14H14
   346 1,4,5,8-TetramethynaphthaleneC14H16
   347 1,2,3,4,5,6,7,8-Octahydro-anthraceneC14H18
   348 Diadamantane C14H20
   349 1,3,5,7-TetramethyladamantaneC14H24
   350 (E)-3,4-Di-tert-butyl-3-hexeneC14H28
   351 CyclotetradecaneC14H28
   352 n-NonylcyclopentaneC14H28
   353 OctylcyclohexaneC14H28
   354 3,3,4,4-TetraethylhexaneC14H30
   355 OctamethylhexaneC14H30
   356 TetradecaneC14H30
   357 4-MethylphenanthreneC15H12
   358 1-MethyldiadamantaneC15H22


DHf: -34.9 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
Diadamantane
 H=-34.87 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.54551167  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54554738  1  109.1675940  1    0.0000000  0     2     1     0
  C     1.54554155  1  109.1587204  1  -60.7423756  1     3     2     1
  C     1.54551345  1  109.1717780  1   60.7410374  1     4     3     2
  C     1.54554598  1  109.1704226  1  -60.7341991  1     5     4     3
  H     1.11165116  1  109.3658640  1 -179.6095087  1     1     2     3
  C     1.53829192  1  109.7075909  1  120.1107501  1     1     2     7
  C     1.53820854  1  109.7043819  1 -120.2443357  1     2     1     3
  H     1.11167540  1  109.3671280  1 -120.1200417  1     2     1     9
  H     1.11165089  1  109.3715143  1 -119.6260760  1     3     2     4
  C     1.53825778  1  109.7121377  1 -120.1368316  1     3     2    11
  H     1.11167898  1  109.3623121  1  119.6310285  1     4     3     5
  C     1.53822561  1  109.7145948  1  120.1317293  1     4     3    13
  H     1.11164420  1  109.3697180  1 -119.6263662  1     5     4     6
  C     1.53826041  1  109.7074371  1 -120.1374682  1     5     4    15
  H     1.11164897  1  109.3715024  1 -179.6244911  1     6     5     4
  C     1.53828009  1  109.7006228  1  120.1104261  1     6     5    17
  C     1.53954174  1  109.6941404  1   59.9594502  1     8     1     2
  H     1.10380418  1  110.1726455  1  121.5254721  1     8     1    19
  H     1.10382354  1  110.1650742  1  116.9534815  1     8     1    20
  C     1.53952993  1  109.6988997  1   59.9558329  1    18     6     5
  H     1.10379360  1  110.1768631  1  -61.5881134  1     9     2     1
  H     1.10382814  1  110.1713740  1 -116.9494468  1     9     2    23
  H     1.10381877  1  110.1766656  1  178.5132402  1    12     3     2
  H     1.10383860  1  110.1636767  1 -116.9556128  1    12     3    25
  H     1.10379575  1  110.1801816  1 -178.5193551  1    14     4     3
  H     1.10382799  1  110.1725874  1  116.9595605  1    14     4    27
  H     1.10381017  1  110.1757486  1   61.5757314  1    16     5     4
  H     1.10381652  1  110.1710510  1  116.9589650  1    16     5    29
  H     1.10378828  1  110.1808378  1 -121.5333149  1    18     6    22
  H     1.10381809  1  110.1661357  1 -116.9545805  1    18     6    31
  H     1.11236130  1  109.5644536  1  179.9936284  1    19     8     1
  H     1.11233623  1  109.5614622  1 -179.9974539  1    22    18     6