PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pyridine
494 Pyridine
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ΔHf: 34.6 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.2 Debye, REF: G. O. Sorensen, L. Mahler, J. Rastrup-Andersen, J. Mol. Struct., 20, 119 (1974).
I.P.: 9.7 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
Pyridine
DR=SMRA1974 I=9.67 IR=LLNBS82 D=2.22 H=34.6 HR=C&P1970
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.34627489 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40127622 +1 122.5804798 +1 0.0000000 +0 2 1 0
C 1.39362607 +1 118.5214304 +1 0.0000000 +0 3 2 1
C 1.39341350 +1 119.2786191 +1 0.0000000 +0 4 3 2
C 1.40127312 +1 118.4726108 +1 0.0000000 +0 5 4 3
H 1.08942654 +1 120.3380441 +1 180.0000000 +0 4 3 2
H 1.08553771 +1 121.0028768 +1 -180.0000000 +0 5 4 3
H 1.09609906 +1 121.6127867 +1 -180.0000000 +0 6 5 4
H 1.08559514 +1 120.5153177 +1 180.0000000 +0 3 2 1
H 1.09602183 +1 115.7003573 +1 -180.0000000 +0 2 1 6