PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2-iodopropane
5828 2-Iodopropane
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ΔHf: -9.8 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.4 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
2-Iodopropane
HR=C&P1970 H=-9.8 I=9.4 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52062767 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52018436 +1 111.2778366 +1 0.0000000 +0 1 2 0
I 2.19787018 +1 109.9340143 +1 -122.1469368 +1 1 2 3
H 1.11099155 +1 110.8605660 +1 123.8315132 +1 1 2 3
H 1.09789655 +1 112.8769672 +1 179.3338213 +1 2 1 3
H 1.09801755 +1 112.8597573 +1 -179.2747051 +1 3 1 2
H 1.09990045 +1 110.2847638 +1 -61.5342715 +1 2 1 3
H 1.09803462 +1 112.7013403 +1 57.6207141 +1 2 1 3
H 1.09994722 +1 110.2970515 +1 61.5824278 +1 3 1 2
H 1.09814380 +1 112.7152849 +1 -57.5967197 +1 3 1 2