Accuracy
fluoroacetylene
1496 Fluoroacetylene
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Geometry predicted using PM7
ΔHf: 30.0 kcal/mol, REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dipole: 0.7 Debye, REF: J. K. Tyler, J. Sheridan, Trans. Faraday Soc., 59, 2661 (1963).
I.P.: 11.3 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
Fluoroacetylene
DR=TS1963 H=30.0 HR=JANAF86 D=0.7 I=11.3 IR=LLNBS82 S=55.38 CP=12.52
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.02933812 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.20600647 +1 180.0000000 +0 0.0000000 +0 2 1 0
F 1.27726673 +1 180.0000000 +0 0.0000000 +1 3 2 1