PM7 Accuracy

3,4,5,6-tetramethylphenanthrene    382 3,4,5,6-Tetramethylphenanthrene

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

   

    #  Species Formula
   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
   380 p-TerphenylC18H14
   381 2,5-Diphenyl-1,5-hexadieneC18H18
   382 3,4,5,6-Tetramethylphenanthrene C18H18
   383 [3.3]ParacyclophaneC18H20
   384 1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzeneC18H22
   385 DodecylcyclohexaneC18H36
   386 n-TridecylcyclopentaneC18H36
   387 1,1,2,2-Tetra-t-butylethaneC18H38
   388 OctadecaneC18H38
   389 TriphenylboraneH15BC18
   390 TricyclohexylboraneH33BC18
   391 Tri-n-hexylboraneH39BC18
   392 2,6-Diphenyl-1,6-heptadieneC19H20


DHf: 38.3 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
3,4,5,6-Tetramethylphenanthrene
 H=38.3 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.40824165  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.41097030  1  119.9865206  1    0.0000000  0     2     1     0
  C     1.41647865  1  117.8916021  1   16.1106372  1     3     2     1
  C     1.39287180  1  119.6586209  1  -16.1467758  1     4     3     2
  C     1.37879696  1  120.0080851  1   -5.4486287  1     1     2     3
  C     1.43994883  1  120.1918988  1  175.0375432  1     2     1     3
  C     1.35461871  1  120.2850038  1 -173.8694659  1     7     2     1
  C     1.43993210  1  120.2882216  1  -10.7920796  1     8     7     2
  C     1.41083646  1  119.6204355  1    1.1692941  1     9     8     7
  C     1.41654364  1  117.8899820  1 -158.8751511  1    10     9     8
  C     1.39289246  1  119.6575792  1  -16.2067474  1    11    10     9
  C     1.40652034  1  120.2489391  1    5.6474017  1    12    11    10
  C     1.37876518  1  119.9724944  1    5.3871756  1    13    12    11
  H     1.08768864  1  119.6247169  1  177.1239714  1    13    12    14
  C     1.49292523  1  121.3543078  1  173.6633419  1    11    10    12
  C     1.49300495  1  121.3612531  1  173.6934299  1     4     3     5
  H     1.08769814  1  120.3525972  1  177.4110272  1     6     1     2
  H     1.08773700  1  119.4151864  1 -179.3958425  1     1     2     6
  C     1.49249890  1  120.9976186  1 -176.0902879  1     5     4     3
  H     1.08810776  1  117.9360380  1  176.5067438  1     7     2     8
  H     1.08814112  1  121.6903269  1 -176.3677740  1     8     7     9
  C     1.49254437  1  120.9990336  1  178.2479945  1    12    11    13
  H     1.08775758  1  120.6012427  1  173.8928755  1    14    13    12
  H     1.09809903  1  112.4687414  1  118.2363068  1    16    11    10
  H     1.10004448  1  112.7007459  1 -122.0518450  1    16    11    25
  H     1.10199468  1  110.3544627  1 -118.3640031  1    16    11    26
  H     1.09807021  1  112.4570374  1  118.1469910  1    17     4     3
  H     1.10005539  1  112.6962349  1 -122.0514279  1    17     4    28
  H     1.10197361  1  110.3614601  1 -118.3724037  1    17     4    29
  H     1.09959999  1  111.6051677  1   50.7169083  1    20     5     4
  H     1.10062526  1  111.1108786  1 -119.7194611  1    20     5    31
  H     1.09775420  1  112.6272643  1 -120.0129414  1    20     5    32
  H     1.09778644  1  112.6117656  1  170.2148653  1    23    12    11
  H     1.09958264  1  111.6391318  1 -120.2445474  1    23    12    34
  H     1.10060143  1  111.0879915  1 -119.7295469  1    23    12    35