PM7 Accuracy

1-fluoro-3-(trifluoro-methyl)benzene   1618 1-Fluoro-3-(trifluoro-methyl)benzene

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    #  Species Formula
  1608 Be(II)F4(2-) (KIPPEE)BeF4
  1609 Fluoroboric acid anion (Geo)BF4
  1610 Fluoroboric acid anionBF4
  1611 B2F4 (Geo)B2F4
  1612 TetrafluorodiboraneB2F4
  1613 Carbon tetrafluorideCF4
  1614 Carbon tetrafluoride (Geo)CF4
  1615 Tetrafluoroethylene (Geo)C2F4
  1616 TetrafluoroethyleneC2F4
  1617 1,2,4,5-TetrafluorobenzeneC6H2F4
  1618 1-Fluoro-3-(trifluoro-methyl)benzene C7H4F4
  1619 TetrafluorohydrazineN2F4
  1620 N,N,N',N'-tetrafluoro-1,1-cyclohexanediamineC6H10N2F4
  1621 N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentaneC6H12N2F4
  1622 1,1-Bis(difluoroamine)heptaneC7H14N2F4
  1623 PerfluoromethanolCOF4
  1624 Bis(fluoroxy)perfluoromethaneCO2F4
  1625 PentafluorobenzeneHC6F5
  1626 2,3,4,5,6-PentafluorotolueneC7H3F5
  1627 PentafluoromethylamineCNF5
  1628 PentafluoroguanidineCN3F5


DHf: -189.4 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
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