PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
trifluoroiodomethane
5861 Trifluoroiodomethane
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ΔHf: -140.5 kcal/mol, REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Dipole: 1.0 Debye, REF: K. H. Hellwege, A. M. Hellwege, Eds. "Molecular Constants from Microwave Spectroscopy," Landolt-Bornstein, New Series II; Springer-Verlag; Berlin, Vol. 4, (1967).
I.P.: 10.4 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
Trifluoroiodomethane
H=-140.49 HR=CATCH I=10.45 IR=LLNBS82 D=1.0 DR=HH1967 S=73.47 CP=16.95
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.18189163 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.32507030 +1 112.5256741 +1 0.0000000 +0 2 1 0
F 1.32507030 +1 112.5256741 +1 120.0000000 +1 2 1 3
F 1.32507030 +1 112.5256741 +1 -120.0000000 +1 2 1 3