PM7 Accuracy

trifluoromethylbenzene   1594 Trifluoromethylbenzene

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    #  Species Formula
  1584 Trifluoromethyl, anionCF3
  1585 Trifluoromethane, cationHCF3
  1586 Trifluoromethane (Geo)HCF3
  1587 TrifluoromethaneHCF3
  1588 TrifluoroethyleneHC2F3
  1589 CF3CH2, cationC2H2F3
  1590 CH2F.CF2, cationC2H2F3
  1591 CF3CH2.C2H2F3
  1592 1,1,1-TrifluoroethaneC2H3F3
  1593 (Trifluoromethyl)-benzeneC7H5F3
  1594 Trifluoromethylbenzene C7H5F3
  1595 Nitrogen trifluoride (Geo)NF3
  1596 Nitrogen trifluorideNF3
  1597 Trifluoroacetonitrile (Geo)C2NF3
  1598 TrifluoroacetonitrileC2NF3
  1599 TrifluoromethylisocyanideC2NF3
  1600 Trimethyamine-Boron trifluorideH9BC3NF3
  1601 BF3OH, anion (Geo)HBOF3
  1602 (CH3)2O-BF3H6BC2OF3
  1603 (CH3CH2)2O-BF3H10BC4OF3
  1604 F3NONOF3


DHf: -143.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.7 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.
  
 SYMMETRY PM7
Trifluoromethylbenzene
 HR=C&P1970 H=-143.20 I=9.68 IR=LLNBS82
  C     0.00311888  1  -0.00116151  1  -0.00034711  1
  C     2.78338843  1  -0.00031411  1  -0.01837224  1
  C     0.69853821  1   1.20701402  1  -0.00016220  1
  C     0.69932246  1  -1.20895482  1  -0.00264753  1
  C     2.09210498  1   1.21114504  1  -0.00633471  1
  C     2.09298497  1  -1.21229328  1  -0.00881414  1
  H    -1.08640099  1  -0.00158906  1   0.00368514  1
  H     0.15328227  1   2.14975084  1   0.00625155  1
  H     0.15491395  1  -2.15212128  1   0.00196737  1
  H     2.62313658  1   2.16460063  1   0.00198872  1
  H     2.62394611  1  -2.16568991  1  -0.00248393  1
  C     4.28419237  1   0.00166911  1  -0.01069397  1
  F     4.80632468  1   0.02060753  1   1.21701882  1
  F     4.85023481  1  -1.05491543  1  -0.59487080  1
  F     4.84607053  1   1.04297277  1  -0.62580087  1