PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
iodoethane
5823 Iodoethane
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ΔHf: -2.0 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.9 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.3 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.
NOINTER NOXYZ PM7
Iodoethane
HR=C&P1970 I=9.34 IR=LLNBS82 D=1.91 H=-2. DR=NLM1967 S=73.13 CP=15.99
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51573456 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09831281 +1 112.7440574 +1 0.0000000 +0 2 1 0
H 1.09854896 +1 112.6984190 +1 121.4731401 +1 2 1 3
H 1.09961207 +1 110.4379518 +1 -119.3397998 +1 2 1 3
H 1.10186014 +1 111.6795963 +1 58.6484917 +1 1 2 3
H 1.10185403 +1 111.6794254 +1 -179.6096294 +1 1 2 3
I 2.16921128 +1 112.2033687 +1 -60.4858424 +1 1 2 3