PM7 Accuracy

tri-t-butylmethane    333 Tri-t-butylmethane

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

   

    #  Species Formula
   323 BiphenylC12H10
   324 Biphenyl, for torsion (Torsion angle) (Geo)C12H10
   325 HexamethylbenzeneC12H18
   326 HexylcyclohexaneC12H24
   327 n-DuodecaneC12H26
   328 Tri-isobutylboraneH27BC12
   329 Tri-s-butylboraneH27BC12
   330 TributylboraneH27BC12
   331 FluoreneC13H10
   332 o-Methyl bipheny (Torsion angle) (Geo)C13H12
   333 Tri-t-butylmethane C13H28
   334 TridecaneC13H28
   335 AnthraceneC14H10
   336 DiphenylethyneC14H10
   337 PhenanthreneC14H10
   338 9,10-Dihydro-phenanthreneC14H12
   339 9-Methyl-9H-fluoreneC14H12
   340 OctaleneC14H12
   341 StilbeneC14H12
   342 1,2,3,4-TetrahydrophenanthreneC14H14
   343 4,4'-DimethylbiphenylC14H14


DHf: -56.2 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
Tri-t-butylmethane
 H=-56.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.58099750  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.58085210  1  114.6050279  1    0.0000000  0     1     2     0
  C     1.58071758  1  114.5854949  1  135.4855771  1     1     2     3
  H     1.12353563  1  103.6665197  1  112.2629260  1     1     2     4
  C     1.53675609  1  114.1130275  1  -49.9221217  1     2     1     3
  C     1.54735495  1  113.6223218  1 -122.0370540  1     2     1     6
  C     1.55584178  1  109.9753793  1 -115.2624092  1     2     1     7
  C     1.55655904  1  109.9076007  1 -151.8836206  1     3     1     2
  C     1.53671611  1  114.1698484  1 -122.6295618  1     3     1     9
  C     1.54733364  1  113.6583483  1 -122.1507472  1     3     1    10
  C     1.54748689  1  113.6146179  1 -172.0382092  1     4     1     2
  C     1.53678221  1  114.2325789  1  122.1109083  1     4     1    12
  C     1.55645221  1  109.9161397  1  122.7198069  1     4     1    13
  H     1.09357434  1  111.6313264  1  -57.5093474  1     6     2     1
  H     1.09483833  1  112.3375777  1  120.5427314  1     6     2    15
  H     1.09558917  1  110.9387282  1  119.5741703  1     6     2    16
  H     1.09356840  1  111.2667208  1  -57.0187954  1     7     2     1
  H     1.09358851  1  112.4692995  1  122.5314750  1     7     2    18
  H     1.09653577  1  110.6950529  1  118.4191874  1     7     2    19
  H     1.09189396  1  112.4878073  1  -92.8986231  1     8     2     1
  H     1.09276081  1  111.6414835  1  122.0708447  1     8     2    21
  H     1.09552484  1  111.5608438  1  119.6106052  1     8     2    22
  H     1.09203108  1  112.5156748  1  -93.9717094  1     9     3     1
  H     1.09270077  1  111.6526300  1  122.0685985  1     9     3    24
  H     1.09546965  1  111.5710550  1  119.6157243  1     9     3    25
  H     1.09476170  1  112.3550565  1   61.8593200  1    10     3     1
  H     2.07759663  1  102.9420401  1  -86.3230559  1    16     6     2
  H     1.09577977  1  110.8843185  1  119.5107380  1    10     3    27
  H     1.09353267  1  111.2632097  1  -57.1554722  1    11     3     1
  H     1.96666376  1  117.2664251  1   34.1847770  1    21     8     2
  H     1.09669821  1  110.6168085  1 -119.0029353  1    11     3    30
  H     1.09346929  1  111.3223941  1  -57.4094695  1    12     4     1
  H     1.96683591  1  116.5039086  1   35.5076437  1    24     9     3
  H     1.09665128  1  110.6239975  1 -119.0660414  1    12     4    33
  H     2.05937926  1  104.4913315  1  -85.6630440  1    27    10     3
  H     2.05714824  1  122.3185761  1  -15.9642222  1    15     6     2
  H     1.09574450  1  110.8381802  1 -179.1219240  1    13     4     1
  H     1.97960327  1  103.8947417  1  -96.0553613  1    19     7     2
  H     1.09258895  1  111.7173261  1   28.1302710  1    14     4     1
  H     1.09554006  1  111.5233074  1  119.6193800  1    14     4    40