Accuracy

trifluoromethylbenzene   1312 Trifluoromethylbenzene

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    #  Species Formula
  1302 TrifluoromethylCF3
  1303 Trifluoromethane, cationHCF3
  1304 Trifluoromethane (Geo)HCF3
  1305 TrifluoromethaneHCF3
  1306 TrifluoroethyleneHC2F3
  1307 CF3CH2, cationC2H2F3
  1308 CH2F.CF2, cationC2H2F3
  1309 CF3CH2.C2H2F3
  1310 1,1,1-TrifluoroethaneC2H3F3
  1311 (Trifluoromethyl)-benzeneC7H5F3
  1312 Trifluoromethylbenzene C7H5F3
  1313 Nitrogen trifluoride (Geo)NF3
  1314 Nitrogen trifluorideNF3
  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


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
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