Accuracy

(3.3)paracyclophane    381 [3.3]Paracyclophane

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    #  Species Formula
   371 Tricyclo[8.2.2.2]-hexadecaneC16H28
   372 1-HexadeceneC16H32
   373 DecylcyclohexaneC16H32
   374 n-UndecylcyclopentaneC16H32
   375 n-DodecylcyclopentaneC17H34
   376 UndecylcyclohexaneC17H34
   377 HeptadecaneC17H36
   378 p-TerphenylC18H14
   379 2,5-Diphenyl-1,5-hexadieneC18H18
   380 3,4,5,6-TetramethylphenanthreneC18H18
   381 [3.3]Paracyclophane C18H20
   382 1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzeneC18H22
   383 DodecylcyclohexaneC18H36
   384 n-TridecylcyclopentaneC18H36
   385 1,1,2,2-Tetra-t-butylethaneC18H38
   386 OctadecaneC18H38
   387 TriphenylboraneH15BC18
   388 TricyclohexylboraneH33BC18
   389 Tri-n-hexylboraneH39BC18
   390 2,6-Diphenyl-1,6-heptadieneC19H20
   391 n-TetradecylcyclopentaneC19H38


ΔHf: 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