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DHf: 43.2 kcal/mol, REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
I.P.: 8.5 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.
Cycloheptatriene H=43.2 HR=CATCH I=8.5 IR=LLNBS82 C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 XX 0.67298154 +1 0.0000000 +0 0.0000000 +0 1 0 0 XX 1.18779951 +1 90.0000000 +0 0.0000000 +0 2 1 0 XX 1.31020325 +1 151.9161310 +1 -90.0000000 +0 3 2 1 XX 1.00000000 +0 147.3668304 +1 180.0000000 +0 4 3 2 XX 1.00000000 +0 90.0000000 +0 90.0000000 +0 3 2 1 XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 4 3 6 C 1.23345052 +1 90.0000000 +0 -90.0000000 +0 4 3 6 0.0000 C 0.85600468 +1 132.4032971 +1 180.0000000 +0 4 3 6 0.0000 C 1.52311615 +1 90.0000000 +0 0.0000000 +0 3 4 8 0.0000 C 0.67307663 +1 90.0000000 +0 -90.0000000 +0 2 3 6 0.0000 C 1.52322024 +1 90.0000000 +0 0.0000000 +0 3 2 11 0.0000 C 1.23348744 +1 90.0000000 +0 90.0000000 +0 4 3 6 0.0000 H 1.08929095 +1 127.7768832 +1 0.0000000 +0 13 4 5 0.0000 H 1.08926150 +1 127.7875113 +1 0.0000000 +0 8 4 5 0.0000 H 1.09342349 +1 120.3552742 +1 -177.8624916 +1 10 8 9 0.0000 H 1.09343753 +1 120.3604849 +1 177.8840909 +1 12 13 9 0.0000 H 1.09393212 +1 119.8544401 +1 -177.5700652 +1 1 2 3 0.0000 H 1.09396360 +1 119.8498340 +1 177.5700756 +1 11 2 3 0.0000 H 1.10753408 +1 128.6133043 +1 90.0000000 +0 9 4 8 0.0000 H 1.11503959 +1 125.7349966 +1 -90.0000000 +0 9 4 8 0.0000