PM7 Accuracy

2,4,5,7-tetramethyl-4,5-bis(4-t-butylphenyl) octane    429 2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octane

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

   

    #  Species Formula
   419 9,9'-Bi-9H-fluoreneC26H18
   420 1,1,1,2-TetraphenylethaneC26H22
   421 1,1,2,2-TetraphenylethaneC26H22
   422 Pentacyclo hexacosa nonaneC26H26
   423 2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butaneC26H38
   424 11-n-butyl docosaneC26H54
   425 5-n-butyl docosaneC26H54
   426 9,9'-Dimethyl-9,9'-bifluoreneC28H22
   427 1,1-Diphenyl-1,1-bicyclooctylC28H38
   428 11-Decyl heneicosaneC31H64
   429 2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octane C32H50
   430 DotriacontaneC32H66
   431 4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octaneC34H54
   432 5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decaneC38H62
   433 5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decaneC38H62
   434 Nitrogen, cationN
   435 Nitrogen, atomN
   436 AmidogenH2N
   437 AmmoniaH3N
   438 Ammonia (Geo)H3N
   439 Ammonium, cationH4N


DHf: -60.6 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
2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octane
 H=-60.6 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53743056  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54404854  1  109.8351796  1    0.0000000  0     2     1     0
  C     1.55806475  1  117.6954355  1 -143.4158597  1     3     2     1
  C     1.58807328  1  112.0603020  1   82.9940289  1     4     3     2
  C     1.55406842  1  110.2142977  1 -178.9065586  1     5     4     3
  C     1.54477288  1  113.5620217  1  176.6402690  1     6     5     4
  C     1.53550156  1  110.3969586  1 -131.5718272  1     7     6     5
  C     1.53534189  1  108.6892767  1  122.0418494  1     2     1     3
  C     1.53722099  1  108.3161833  1  -40.7919797  1     4     3     2
  C     1.54191270  1  109.8274068  1   64.0843564  1     5     4     3
  C     1.53445482  1  110.7282677  1  106.9741863  1     7     6     5
  C     1.52704821  1  108.0567394  1 -158.4915373  1     4     3     2
  C     1.39746013  1  121.1516080  1  147.8741477  1    13     4     3
  C     1.39228754  1  121.2427082  1  179.0364692  1    14    13     4
  C     1.39566095  1  120.9371778  1    0.3948984  1    15    14    13
  C     1.39646497  1  118.0208900  1   -0.6971358  1    16    15    14
  C     1.39862260  1  121.2198017  1  -33.0962177  1    13     4     3
  C     1.51517857  1  109.9400725  1  -57.9407443  1     5     4     3
  C     1.39925908  1  120.6362844  1  -78.6050092  1    19     5     4
  C     1.39055758  1  121.1940197  1  178.1611034  1    20    19     5
  C     1.39669792  1  120.8308498  1    0.2439220  1    21    20    19
  C     1.39554509  1  118.1313450  1    2.0275756  1    22    21    20
  C     1.39702830  1  121.5953105  1  101.7199495  1    19     5     4
  C     1.51522347  1  120.9677380  1  179.9152117  1    22    21    20
  C     1.53993399  1  111.3839839  1   30.4539227  1    25    22    21
  C     1.53947829  1  107.5879234  1  -89.5632967  1    25    22    21
  C     1.53999581  1  111.2831013  1  150.4162142  1    25    22    21
  C     1.51529714  1  121.0910696  1 -178.1226170  1    16    15    14
  C     1.53976177  1  111.3479267  1 -150.0620504  1    29    16    15
  C     1.54017377  1  107.3718633  1   90.0358805  1    29    16    15
  C     1.53958012  1  111.5658673  1  -29.8715589  1    29    16    15
  H     1.09491769  1  110.9268562  1 -177.2153391  1     1     2     3
  H     1.09549023  1  111.1932936  1   63.6870058  1     1     2     3
  H     1.09372628  1  111.6098706  1  -57.1274334  1     1     2     3
  H     1.11667902  1  108.1107482  1   62.9154995  1     2     1    33
  H     1.10901866  1  107.8836767  1   94.0504983  1     3     2     1
  H     1.10693490  1  108.4956260  1  -19.8893194  1     3     2     1
  H     1.10427524  1  109.9229123  1   53.3927454  1     6     5     4
  H     1.10714051  1  109.0060774  1  -60.9680941  1     6     5     4
  H     1.11758738  1  109.4476419  1  -12.8053043  1     7     6     5
  H     1.09490218  1  111.0767474  1 -177.9377584  1     8     7     6
  H     1.09555824  1  111.1355335  1   62.7622944  1     8     7     6
  H     1.09414878  1  111.5780392  1  -57.9658770  1     8     7     6
  H     1.09414438  1  111.7744330  1 -176.9294316  1     9     2     1
  H     1.09477386  1  110.9740869  1   63.0796283  1     9     2     1
  H     1.09490234  1  111.4205691  1  -56.7452383  1     9     2     1
  H     1.09414665  1  112.9698380  1  176.8078854  1    10     4     3
  H     1.09673919  1  111.7881227  1   56.4461398  1    10     4     3
  H     1.09732534  1  110.3169203  1  -62.8900919  1    10     4     3
  H     1.09744152  1  111.0775038  1   68.8445883  1    11     5     4
  H     1.09395180  1  112.5903454  1  -51.4983970  1    11     5     4
  H     1.09636923  1  111.0080212  1 -172.3435805  1    11     5     4
  H     1.09452574  1  111.1870410  1 -177.1063529  1    12     7     6
  H     1.09499165  1  111.4404735  1   62.9320727  1    12     7     6
  H     1.09518447  1  111.3682250  1  -57.1417580  1    12     7     6
  H     1.08914886  1  120.5191835  1   -0.6120578  1    14    13     4
  H     1.08818935  1  118.7340637  1 -179.3329919  1    15    14    13
  H     1.08824407  1  120.2420822  1 -179.0023705  1    17    16    15
  H     1.08904048  1  120.5277678  1    0.4114312  1    18    13     4
  H     1.08933437  1  120.0406064  1   -2.0375273  1    20    19     5
  H     1.08806707  1  118.8644409  1 -179.9495134  1    21    20    19
  H     1.08813571  1  120.2870557  1  177.6957716  1    23    22    21
  H     1.08857779  1  120.6133661  1    0.9741763  1    24    19     5
  H     1.09494473  1  111.1492379  1  173.0590983  1    26    25    22
  H     1.09570598  1  111.0049361  1   53.3029705  1    26    25    22
  H     1.09443600  1  111.9679300  1  -67.5314124  1    26    25    22
  H     1.09383972  1  111.3096528  1  179.7291845  1    27    25    22
  H     1.09548717  1  111.1978006  1   59.4771320  1    27    25    22
  H     1.09541439  1  111.2116281  1  -60.0257481  1    27    25    22
  H     1.09495009  1  111.1569520  1 -173.1853644  1    28    25    22
  H     1.09441523  1  111.9892217  1   67.3505469  1    28    25    22
  H     1.09568307  1  110.9767361  1  -53.4055994  1    28    25    22
  H     1.09518414  1  111.1678016  1  173.0493356  1    30    29    16
  H     1.09564021  1  110.9773322  1   53.2875685  1    30    29    16
  H     1.09446035  1  112.0007200  1  -67.4339179  1    30    29    16
  H     1.09400311  1  111.2508003  1 -179.8247337  1    31    29    16
  H     1.09534344  1  111.2082961  1   59.9667749  1    31    29    16
  H     1.09548355  1  111.1835698  1  -59.6151914  1    31    29    16
  H     1.09559369  1  111.0216497  1  -53.4880328  1    32    29    16
  H     1.09524628  1  111.1493243  1 -173.2326743  1    32    29    16
  H     1.09457961  1  111.9536690  1   67.3028481  1    32    29    16