PM7 Accuracy

(3.3)paracyclophane    383 [3.3]Paracyclophane

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    #  Species Formula
   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-TetramethylphenanthreneC18H18
   383 [3.3]Paracyclophane C18H20
   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
   393 n-TetradecylcyclopentaneC19H38


DHf: 30.9 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
[3.3]Paracyclophane
 H=30.92 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39800237  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39095386  1  120.1446524  1    0.0000000  0     2     1     0
  C     1.39802014  1  120.1541006  1    0.0898018  1     3     2     1
  C     1.39592351  1  119.2351869  1   -7.8005542  1     4     3     2
  C     1.39302068  1  120.1555906  1    7.7472826  1     5     4     3
  C     3.04888235  1   95.7137548  1  -86.7301050  1     1     2     3
  C     1.39798547  1   96.0402616  1    0.0212353  1     7     1     2
  C     1.39092039  1  120.1578317  1   86.5512026  1     8     7     1
  C     1.39794790  1  120.1537912  1   -0.0415676  1     9     8     7
  C     1.39593363  1  119.2325648  1    7.7477626  1    10     9     8
  C     1.39304558  1  120.1596388  1   -7.7047289  1    11    10     9
  C     1.49897345  1   81.1914620  1 -119.9274953  1     7     1     8
  C     1.49896283  1  120.3903748  1  -83.0948776  1     1     2     7
  C     1.49906183  1  120.4254438  1  177.4217759  1     4     3     5
  C     1.49902585  1  120.4134270  1 -177.4273765  1    10     9    11
  H     1.08719543  1  119.9537951  1  177.7354654  1     2     1     3
  H     1.08719970  1  119.8450529  1  177.6505848  1     3     2     4
  H     1.08720977  1  120.1434387  1  177.2629763  1     5     4     6
  H     1.08721362  1  119.6464927  1  177.3033683  1     6     5     4
  H     1.08720044  1  119.9462090  1 -177.7159366  1     8     7     9
  H     1.08718908  1  119.8529825  1 -177.6714815  1     9     8    10
  H     1.08721529  1  120.1432287  1 -177.2650060  1    11    10    12
  H     1.08722604  1  119.6443981  1 -177.3061281  1    12    11    10
  H     1.10787853  1  110.9737539  1  -91.1686066  1    13     7     1
  H     1.11004545  1  109.6873251  1 -116.1111883  1    13     7    25
  H     1.11005639  1  109.6764917  1  -61.2836122  1    14     1     2
  H     1.10788214  1  110.9834842  1 -116.1132469  1    14     1    27
  H     1.10789531  1  110.9621719  1  177.4965817  1    15     4     3
  H     1.11001886  1  109.6771526  1 -116.1183395  1    15     4    29
  H     1.10783672  1  110.9780111  1 -176.9908822  1    16    10     9
  H     1.11007423  1  109.6943656  1  116.1344410  1    16    10    31
  C     1.54190753  1  111.8767740  1  121.3004572  1    16    10    32
  C     1.54176555  1  111.8993731  1 -122.5693118  1    14     1    28
  H     1.10706350  1  109.5060775  1  -51.6846951  1    33    16    10
  H     1.10750739  1  108.6452919  1 -115.2929649  1    33    16    35
  H     1.10706274  1  109.5318014  1  -51.6944902  1    34    14     1
  H     1.10745075  1  108.6669991  1 -115.3148327  1    34    14    37