Accuracy

1-fluoro-3-(trifluoro-methyl)benzene   1325 1-Fluoro-3-(trifluoro-methyl)benzene

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

    

    #  Species Formula
  1315 Trifluoroacetonitrile (Geo)C2NF3
  1316 TrifluoroacetonitrileC2NF3
  1317 TrifluoromethylisocyanideC2NF3
  1318 F3NONOF3
  1319 Trifluoroacetic acidHC2O2F3
  1320 Carbon tetrafluorideCF4
  1321 Carbon tetrafluoride (Geo)CF4
  1322 Tetrafluoroethylene (Geo)C2F4
  1323 TetrafluoroethyleneC2F4
  1324 1,2,4,5-TetrafluorobenzeneC6H2F4
  1325 1-Fluoro-3-(trifluoro-methyl)benzene C7H4F4
  1326 TetrafluorohydrazineN2F4
  1327 N,N,N',N'-tetrafluoro-1,1-cyclohexanediamineC6H10N2F4
  1328 N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentaneC6H12N2F4
  1329 1,1-Bis(difluoroamine)heptaneC7H14N2F4
  1330 PerfluoromethanolCOF4
  1331 Bis(fluoroxy)perfluoromethaneCO2F4
  1332 PentafluorobenzeneHC6F5
  1333 2,3,4,5,6-PentafluorotolueneC7H3F5
  1334 PentafluoromethylamineCNF5
  1335 PentafluoroguanidineCN3F5


ΔHf: -189.3 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.
  

1-Fluoro-3-(trifluoro-methyl)benzene
 H=-189.35 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39278882 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39688815 +1  119.8223451 +1    0.0000000 +0     2     1     0
  C     1.39193064 +1  120.6081354 +1   -0.0279914 +1     3     2     1
  C     1.39567258 +1  118.0381455 +1   -0.0024103 +1     4     3     2
  C     1.39324373 +1  122.8917279 +1    0.0179716 +1     5     4     3
  C     1.50429232 +1  121.2226652 +1 -179.9791134 +1     1     2     3
  H     1.09158449 +1  121.2958264 +1  179.9788981 +1     2     1     3
  H     1.09109420 +1  119.6036888 +1 -179.9997404 +1     3     2     4
  H     1.08995174 +1  120.9190820 +1 -179.9988902 +1     4     3     5
  F     1.32363976 +1  118.5794109 +1  179.9943151 +1     5     4     6
  H     1.09242612 +1  120.8536983 +1  179.9946828 +1     6     5     4
  F     1.33353785 +1  113.3807351 +1 -120.6803187 +1     7     1     2
  F     1.33352046 +1  113.3867310 +1 -119.1279210 +1     7     1    13
  F     1.33163851 +1  115.7460637 +1 -120.4415514 +1     7     1    14