PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pyrrole
485 Pyrrole
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ΔHf: 25.9 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.7 Debye, REF: L. Nygaard, J. T. Nielsen, J. Kirchheimer, G. Maltesen, J. Rastrup-Andersen, G. O. Sorensen, J. Mol. Struct., 3, 491 (1969).
I.P.: 8.2 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.
GEO-OK PM7
Pyrrole
DR=NNKMRS69 I=8.21 IR=LLNBS82 D=1.74 H=25.9 HR=C&P1970
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39347077 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.39024047 +1 108.0918758 +1 0.0000000 +0 2 1 0
C 1.39026025 +1 108.8126753 +1 -0.0149312 +1 3 2 1
C 1.42313839 +1 107.4999118 +1 -0.0156988 +1 1 2 3
H 1.06764581 +1 126.7186561 +1 -179.9997371 +1 1 2 3
H 1.06995603 +1 129.8295100 +1 -179.9989980 +1 2 1 5
H 0.99194274 +1 125.5507280 +1 -179.9984686 +1 3 2 1
H 1.07001518 +1 122.2030547 +1 179.9999644 +1 4 3 2
H 1.06766301 +1 125.6960565 +1 179.9985119 +1 5 1 2