Accuracy
benzyl iodide
5833 Benzyl iodide
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Geometry predicted using PM7
ΔHf: 25.1 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.9 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
Benzyl iodide
H=25.1 HR=C&P1970 I=8.91 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.79041305 +1 0.0000000 +0 0.0000000 +0 1 0 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 1 2 3
C 1.39393172 +1 59.9811475 +1 0.0000000 +0 1 2 3
C 1.39393172 +0 59.9811475 +0 180.0000000 +0 1 2 3
C 1.39744063 +1 59.9149869 +1 0.0000000 +0 2 1 4
C 1.39744063 +0 59.9149869 +0 180.0000000 +0 2 1 4
H 1.08832522 +1 90.0000000 +0 180.0000000 +0 1 4 2
H 1.08874067 +1 120.0014506 +1 180.0000000 +0 5 1 2
H 1.08874067 +0 120.0014506 +0 180.0000000 +0 6 1 2
H 1.08845270 +1 120.1445491 +1 180.0000000 +0 7 2 1
H 1.08845270 +0 120.1445491 +0 180.0000000 +0 8 2 1
C 1.48608274 +1 90.0000000 +0 180.0000000 +0 2 3 1
H 1.10326625 +1 112.7756863 +1 151.2970062 +1 14 2 3
I 2.17271170 +1 110.3031669 +1 -89.9451994 +1 14 2 3
H 1.10327582 +1 112.7819158 +1 28.8242005 +1 14 2 3
5 1 6
5 2 6
7 1 8
7 2 8
10 1 11
10 2 11
12 1 13
12 2 13