Accuracy

trifluoromethylbenzene   1591 Trifluoromethylbenzene

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    #  Species Formula
  1581 Trifluoromethyl, anionCF3
  1582 Trifluoromethane, cationHCF3
  1583 Trifluoromethane (Geo)HCF3
  1584 TrifluoromethaneHCF3
  1585 TrifluoroethyleneHC2F3
  1586 CF3CH2, cationC2H2F3
  1587 CH2F.CF2, cationC2H2F3
  1588 CF3CH2.C2H2F3
  1589 1,1,1-TrifluoroethaneC2H3F3
  1590 (Trifluoromethyl)-benzeneC7H5F3
  1591 Trifluoromethylbenzene C7H5F3
  1592 Nitrogen trifluoride (Geo)NF3
  1593 Nitrogen trifluorideNF3
  1594 Trifluoroacetonitrile (Geo)C2NF3
  1595 TrifluoroacetonitrileC2NF3
  1596 TrifluoromethylisocyanideC2NF3
  1597 Trimethyamine-Boron trifluorideH9BC3NF3
  1598 BF3OH, anion (Geo)HBOF3
  1599 (CH3)2O-BF3H6BC2OF3
  1600 (CH3CH2)2O-BF3H10BC4OF3
  1601 F3NONOF3


ΔHf: -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