Accuracy

(trifluoromethyl)-benzene   1311 (Trifluoromethyl)-benzene

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    #  Species Formula
  1301 Carbonyl difluoride (Geo)COF2
  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)-benzene C7H5F3
  1312 TrifluoromethylbenzeneC7H5F3
  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


ΔHf: -138.9 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.
  

(Trifluoromethyl)-benzene
 H=-138.87 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39266371 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39442982 +1  120.0057728 +1    0.0000000 +0     2     1     0
  C     1.39382968 +1  120.0994469 +1    0.0713081 +1     3     2     1
  C     1.39445317 +1  120.2164709 +1    0.0319908 +1     4     3     2
  C     1.39334369 +1  119.4056749 +1   -0.0393423 +1     5     4     3
  C     1.50058655 +1  121.2742831 +1 -179.9789309 +1     6     5     4
  H     1.09178372 +1  119.6716064 +1  179.9348422 +1     1     2     3
  H     1.08912969 +1  119.8862329 +1 -179.9717299 +1     2     1     3
  H     1.08976292 +1  119.9564027 +1 -179.9995664 +1     3     2     4
  H     1.08926500 +1  119.9973092 +1 -179.9911242 +1     4     3     5
  H     1.09113491 +1  119.1657170 +1 -179.9968948 +1     5     4     6
  F     1.33438926 +1  113.5663457 +1 -121.5603547 +1     7     6     5
  F     1.33436233 +1  113.5095737 +1 -119.0398514 +1     7     6    13
  F     1.33211188 +1  115.9163420 +1 -120.4863608 +1     7     6    14