PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl iodide
5822 Methyl iodide
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ΔHf: 3.4 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.6 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.5 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
Methyl iodide
H=3.4 HR=C&P1970 D=1.65 DR=NLM1967 I=9.5 IR=LLNBS82 S=60.73 CP=10.54
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.14176340 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09130362 +1 109.0178245 +1 0.0000000 +0 2 1 0
H 1.09130362 +1 109.0178245 +1 120.0000000 +1 2 1 3
H 1.09130362 +0 109.0178245 +1 -120.0000000 +1 2 1 3