PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
iodocyclohexane
5833 Iodocyclohexane
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ΔHf: -11.9 kcal/mol, REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
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.
PM7
Iodocyclohexane
HR=CATCH H=-11.94 I=8.91 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52925175 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53718013 +1 109.1333268 +1 0.0000000 +0 2 1 0
C 1.53358117 +1 110.6784982 +1 57.3917519 +1 3 2 1
C 1.53317547 +1 110.6444708 +1 -56.8656399 +1 4 3 2
C 1.52872696 +1 111.0927062 +1 -59.6612983 +1 1 2 3
I 2.19337627 +1 110.1897890 +1 177.8056335 +1 1 2 3
H 1.11069697 +1 110.5067808 +1 63.4266557 +1 1 2 3
H 1.10690824 +1 111.4591828 +1 -121.1475835 +1 2 1 3
H 1.10776733 +1 111.1209648 +1 120.8462913 +1 2 1 3
H 1.10617523 +1 109.7247538 +1 179.0727328 +1 3 2 1
H 1.10594233 +1 110.2141708 +1 -64.6925122 +1 3 2 1
H 1.10597596 +1 110.0591288 +1 -178.7782569 +1 4 3 2
H 1.10649858 +1 109.9849340 +1 64.9071851 +1 4 3 2
H 1.10576972 +1 110.2470603 +1 178.9753038 +1 5 4 3
H 1.10629757 +1 110.0538144 +1 -64.5606357 +1 5 4 3
H 1.10673524 +1 111.5822490 +1 -178.7799879 +1 6 1 2
H 1.10786295 +1 111.1705180 +1 -60.6834214 +1 6 1 2