PM7 Accuracy

perfluorobut-2-ene   1642 Perfluorobut-2-ene

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    #  Species Formula
  1632 PerfluorobutadieneC4F6
  1633 HexafluorobenzeneC6F6
  1634 HexafluorodimethylamineCN2F6
  1635 Dimethyl perfluoroether (Geo)C2OF6
  1636 Dimethyl perfluoroetherC2OF6
  1637 PerfluoroacetoneC3OF6
  1638 Hexafluoropentanedioic acid, dimethyl esterC7H6O4F6
  1639 Heptafluoromethane triamineCN3F7
  1640 Perfluoropropane (Geo)C3F8
  1641 PerfluoropropaneC3F8
  1642 Perfluorobut-2-ene C4F8
  1643 PerfluorocyclobutaneC4F8
  1644 OctafluorotolueneC7F8
  1645 OctafluoromethanetetramineCN4F8
  1646 Perfluorodimethoxymethane (Geo)C3O2F8
  1647 PerfluorodimethoxymethaneC3O2F8
  1648 Perfluoro-n-butane (Geo)C4F10
  1649 n-PerfluorobutaneC4F10
  1650 DecafluorocyclohexeneC6F10
  1651 UndecafluoropiperidineC5NF11
  1652 Tetrakis(difluoroamine)-N-1,1-trifluorodimethylamineC2N5F11


DHf: -389.9 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
Perfluorobut-2-ene
 H=-389.9 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.51256820  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.33857673  1  125.7172401  1    0.0000000  0     2     1     0
  C     1.51213964  1  125.7990921  1 -179.9002130  1     3     2     1
  F     1.32990465  1  112.7479875  1  -59.2268586  1     1     2     3
  F     1.32994660  1  112.7063255  1  119.5011351  1     1     2     5
  F     1.32769325  1  113.3832224  1  120.2521760  1     1     2     6
  F     1.33002749  1  112.6986698  1   59.7950086  1     4     3     2
  F     1.31711828  1  113.6596563  1 -179.9588147  1     2     1     3
  F     1.31726120  1  120.4886865  1  179.9687834  1     3     2     4
  F     1.32995363  1  112.7262867  1 -119.4284359  1     4     3     8
  F     1.32771378  1  113.4326764  1 -120.2891810  1     4     3    11