Accuracy

hexafluorobenzene   1340 Hexafluorobenzene

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    #  Species Formula
  1330 PerfluoromethanolCOF4
  1331 Bis(fluoroxy)perfluoromethaneCO2F4
  1332 PentafluorobenzeneHC6F5
  1333 2,3,4,5,6-PentafluorotolueneC7H3F5
  1334 PentafluoromethylamineCNF5
  1335 PentafluoroguanidineCN3F5
  1336 PentafluorophenolHC6OF5
  1337 Hexafluoroethane (Geo)C2F6
  1338 HexafluoroethaneC2F6
  1339 PerfluorobutadieneC4F6
  1340 Hexafluorobenzene C6F6
  1341 HexafluorodimethylamineCN2F6
  1342 Dimethyl perfluoroether (Geo)C2OF6
  1343 Dimethyl perfluoroetherC2OF6
  1344 PerfluoroacetoneC3OF6
  1345 Hexafluoropentanedioic acid, dimethyl esterC7H6O4F6
  1346 Heptafluoromethane triamineCN3F7
  1347 Perfluoropropane (Geo)C3F8
  1348 PerfluoropropaneC3F8
  1349 Perfluorobut-2-eneC4F8
  1350 PerfluorocyclobutaneC4F8


ΔHf: -242.5 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.
I.P.: 10.9 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 SHIFT=15
Hexafluorobenzene
 H=-242.5 HR=NIST I=10.9 IR=LLNBS82
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39842649 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39841073 +1  119.9875615 +1    0.0000000 +0     2     1     0
  C     1.39845039 +1  119.9937046 +1   -0.0175104 +1     3     2     1
  C     1.39836221 +1  120.0104374 +1    0.0073931 +1     4     3     2
  C     1.39839419 +1  119.9977145 +1    0.0084722 +1     5     4     3
  F     1.31634066 +1  120.0007496 +1 -179.9907266 +1     1     6     5
  F     1.31632985 +1  119.9856951 +1  179.9828918 +1     5     6     1
  F     1.31632925 +1  119.9888082 +1 -179.9993903 +1     2     1     6
  F     1.31632771 +1  120.0057161 +1  179.9876903 +1     6     1     2
  F     1.31633577 +1  120.0062378 +1  179.9811463 +1     3     2     1
  F     1.31637988 +1  119.9897895 +1 -179.9885200 +1     4     3     2