PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1,1,1-trifluoroethane
1591 1,1,1-Trifluoroethane
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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 PM7
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