Accuracy

perfluorobutadiene   1629 Perfluorobutadiene

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

    

    #  Species Formula
  1619 1,1-Bis(difluoroamine)heptaneC7H14N2F4
  1620 PerfluoromethanolCOF4
  1621 Bis(fluoroxy)perfluoromethaneCO2F4
  1622 PentafluorobenzeneHC6F5
  1623 2,3,4,5,6-PentafluorotolueneC7H3F5
  1624 PentafluoromethylamineCNF5
  1625 PentafluoroguanidineCN3F5
  1626 PentafluorophenolHC6OF5
  1627 Hexafluoroethane (Geo)C2F6
  1628 HexafluoroethaneC2F6
  1629 Perfluorobutadiene C4F6
  1630 HexafluorobenzeneC6F6
  1631 HexafluorodimethylamineCN2F6
  1632 Dimethyl perfluoroether (Geo)C2OF6
  1633 Dimethyl perfluoroetherC2OF6
  1634 PerfluoroacetoneC3OF6
  1635 Hexafluoropentanedioic acid, dimethyl esterC7H6O4F6
  1636 Heptafluoromethane triamineCN3F7
  1637 Perfluoropropane (Geo)C3F8
  1638 PerfluoropropaneC3F8
  1639 Perfluorobut-2-eneC4F8


ΔHf: -253.4 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
Perfluorobutadiene
 H=-253.4 HR=NIST
  C     0.00321198 +1   0.03251310 +1   0.16222962 +1
  C     1.44990049 +1   0.01970502 +1   0.16667492 +1
  C    -0.78443404 +1   1.12022390 +1   0.21069738 +1
  C     2.23470907 +1  -1.03609404 +1   0.44079519 +1
  F    -0.57167370 +1  -1.15970789 +1   0.10113083 +1
  F     2.02736567 +1   1.17360460 +1  -0.13475140 +1
  F    -2.09210547 +1   1.12000628 +1   0.19002159 +1
  F    -0.37396267 +1   2.35961552 +1   0.28451931 +1
  F     3.54247995 +1  -1.04232477 +1   0.42482421 +1
  F     1.82057418 +1  -2.23271409 +1   0.76785812 +1