Accuracy
trifluoroacetic acid
1602 Trifluoroacetic acid
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Geometry predicted using PM7
ΔHf: -243.0 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.: 12.0 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.
PM7
Trifluoroacetic acid
D=2.28 H=-243 HR=NIST I=12.0 IR=LLNBS82 DR=MCC1963
C 0.02563984 +1 -0.00719613 +1 -0.01154890 +1
C 1.56942582 +1 -0.00118707 +1 -0.00241598 +1
F 2.07720464 +1 1.22429720 +1 -0.00315453 +1
F 2.07751882 +1 -0.61657611 +1 1.05745887 +1
F 2.06735867 +1 -0.61519217 +1 -1.06764140 +1
O -0.67262704 +1 -0.49080775 +1 -0.84811781 +1
O -0.38406944 +1 0.63037255 +1 1.09354518 +1
H -1.37578028 +1 0.68126898 +1 1.18990752 +1