Accuracy
1-iodopropane
5825 1-Iodopropane
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Geometry predicted using PM7
ΔHf: -7.1 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: 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.
PM7
1-Iodopropane
H=-7.1 I=9.27 D=2.04 IR=LLNBS82 HR=C&P1970 DR=NLM1967
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.53071150 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52364355 +1 109.3776683 +1 0.0000000 +0 1 2 0
H 1.10860145 +1 109.5029315 +1 -122.2258898 +1 1 2 3
H 1.10859894 +1 109.4930582 +1 122.2104012 +1 1 2 3
H 1.09707782 +1 110.9656216 +1 179.9136861 +1 2 1 3
H 1.10148708 +1 111.5687803 +1 60.7574638 +1 3 1 2
H 1.09607815 +1 111.7456139 +1 -60.4463126 +1 2 1 3
H 1.09608852 +1 111.7562453 +1 60.2635438 +1 2 1 3
H 1.10149439 +1 111.5788469 +1 -60.7562439 +1 3 1 2
I 2.16742572 +1 112.3134930 +1 179.9945624 +1 3 1 2