PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ethyleneimine (azirane)
463 Ethyleneimine (Azirane)
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ΔHf: 30.2 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.9 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.9 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
Ethyleneimine (Azirane)
DR=NLM1967 D=1.90 I=9.9 IR=LLNBS82 H=30.2 HR=C&P1970
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51182910 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.47779895 +1 59.2183510 +1 0.0000000 +0 1 2 0
H 1.09314942 +1 120.2181946 +1 -103.0829645 +1 1 2 3
H 1.08723346 +1 120.7085597 +1 110.3958171 +1 1 2 3
H 1.08719026 +1 120.6763954 +1 -110.4137884 +1 2 1 3
H 1.09301675 +1 120.1854951 +1 103.0235551 +1 2 1 3
H 1.01297196 +1 115.8225724 +1 107.1529135 +1 3 1 2