Accuracy
1-butyl iodide
5827 1-Butyl iodide
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Geometry predicted using PM7
ΔHf: -12.0 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.2 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
1-Butyl iodide
I=9.2 H=-12.0 IR=LLNBS82 HR=C&P1970
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52768221 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53811358 +1 110.5534232 +1 0.0000000 +0 2 1 0
C 1.52257053 +1 109.4327708 +1 179.9696888 +1 3 2 1
H 1.10154087 +1 111.6060001 +1 60.9108175 +1 4 3 2
H 1.10155218 +1 111.6158981 +1 -60.7573489 +1 4 3 2
I 2.16741896 +1 112.2008813 +1 -179.9216717 +1 4 3 2
XX 1.00000000 +0 124.6196350 +0 0.0000000 +0 3 2 1
H 1.10805462 +1 52.8111120 +1 89.0787189 +1 3 8 2
H 1.10801427 +1 52.8241730 +1 -89.1034218 +1 3 8 2
XX 1.00000000 +0 124.6196350 +0 0.0000000 +0 2 3 4
H 1.10676831 +1 52.9490553 +1 90.2107097 +1 2 11 3
H 1.10672704 +1 52.9664980 +1 -90.2437576 +1 2 11 3
H 1.09603661 +1 111.5991406 +1 -60.0820330 +1 1 2 3
H 1.09602876 +1 111.5889439 +1 60.2518183 +1 1 2 3
H 1.09631749 +1 111.1634812 +1 -179.9189606 +1 1 2 3