Accuracy
fluoroethane
1500 Fluoroethane
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Geometry predicted using PM7
ΔHf: -62.9 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.0 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 12.4 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.
PM7
Fluoroethane
I=12.43 IR=LLNBS82 D=1.96 H=-62.9 DR=MCC1963 HR=C&P1970 S=63.21 CP=14.00
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52547651 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.36146199 +1 108.9809259 +1 0.0000000 +0 2 1 0
H 1.11531406 +1 111.5077787 +1 119.3891919 +1 2 1 3
H 1.11531175 +1 111.4976322 +1 -119.3753537 +1 2 1 3
H 1.09796644 +1 111.8559969 +1 60.0455567 +1 1 2 3
H 1.09588618 +1 110.9960620 +1 -179.9365395 +1 1 2 3
H 1.09798555 +1 111.8644578 +1 -59.9104066 +1 1 2 3