Accuracy

1,1,1-trifluoroethane   1310 1,1,1-Trifluoroethane

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    #  Species Formula
  1300 Carbonyl fluorideCOF2
  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-Trifluoroethane C2H3F3
  1311 (Trifluoromethyl)-benzeneC7H5F3
  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


ΔHf: -178.9 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.
Dipole: 2.3 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 13.8 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
1,1,1-Trifluoroethane
 I=13.8 IR=LLNBS82 D=2.32 H=-178.9 HR=NIST DR=MCC1963 S=66.9 CP=18.69
 
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.51207844 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.33389377 +1  114.2727878 +1    0.0000000 +0     2     1     0
  F     1.33389377 +0  114.2727878 +0  120.0000000 +0     2     1     3
  F     1.33389377 +0  114.2727878 +0 -120.0000000 +0     2     1     3
  H     1.10242490 +1  111.8503228 +1   60.0000000 +0     1     2     3
  H     1.10242490 +0  111.8503228 +0  180.0000000 +0     1     2     3
  H     1.10242490 +0  111.8503228 +0  -60.0000000 +0     1     2     3
 
   3  1    4    5
   6  1    7    8
   3  2    4    5
   6  2    7    8