PM7 Accuracy

n-perfluorobutane   1649 n-Perfluorobutane

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    #  Species Formula
  1639 Heptafluoromethane triamineCN3F7
  1640 Perfluoropropane (Geo)C3F8
  1641 PerfluoropropaneC3F8
  1642 Perfluorobut-2-eneC4F8
  1643 PerfluorocyclobutaneC4F8
  1644 OctafluorotolueneC7F8
  1645 OctafluoromethanetetramineCN4F8
  1646 Perfluorodimethoxymethane (Geo)C3O2F8
  1647 PerfluorodimethoxymethaneC3O2F8
  1648 Perfluoro-n-butane (Geo)C4F10
  1649 n-Perfluorobutane C4F10
  1650 DecafluorocyclohexeneC6F10
  1651 UndecafluoropiperidineC5NF11
  1652 Tetrakis(difluoroamine)-N-1,1-trifluorodimethylamineC2N5F11
  1653 DodecafluorocyclohexaneC6F12
  1654 Bis-(n-perfluoropropyl ether)C6OF14
  1655 PerfluorotriethylamineC6NF15
  1656 PerfluoroheptaneC7F16
  1657 cis-Perfluorobicyclo[4,3,0]nonaneC9F16
  1658 trans-Perfluorobicyclo[4,3,0]nonaneC9F16
  1659 Perfluoro 3-ethyl 2,4 dimethyl pent-2-enC9F18


DHf: -515.3 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
n-Perfluorobutane
 HR=NIST H=-515.3
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.56895362  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.56361373  1  113.5501272  1    0.0000000  0     2     1     0
  C     1.56819746  1  113.5972935  1 -171.2237850  1     3     2     1
  F     1.32577755  1  112.2243589  1  -52.5892966  1     4     3     2
  F     1.32494918  1  112.2559107  1 -172.6021459  1     4     3     2
  F     1.32563416  1  112.1260362  1   67.4156268  1     4     3     2
  F     1.33274720  1  109.6067197  1   66.0292465  1     3     2     1
  F     1.33284491  1  109.8381945  1  -48.4480267  1     3     2     1
  F     1.33272822  1  109.2309117  1 -123.0678475  1     2     1     3
  F     1.32571014  1  112.2663092  1  -51.6002892  1     1     2     3
  F     1.32561645  1  112.0983075  1   68.4135909  1     1     2     3
  F     1.33254146  1  109.4317449  1   71.3457748  1     2     1    11
  F     1.32486830  1  112.2206755  1 -171.6278346  1     1     2     3