PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
aniline
508 Aniline
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ΔHf: 20.8 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.5 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 7.7 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.
PM7
Aniline
DR=NLM1967 D=1.53 H=20.8 HR=C&P1970 I=7.7 IR=LLNBS82 S=75.98 CP=25.79
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.79321279 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39480897 +1 59.8235537 +1 0.0000000 +0 1 2 0
C 1.39482874 +1 119.6340399 +1 -0.0028931 +1 1 3 2
C 1.40958318 +1 60.0526511 +1 -0.0094962 +1 2 1 3
C 1.40964595 +1 120.1267134 +1 0.0131800 +1 2 5 3
N 1.38389249 +1 119.9510049 +1 -179.9977034 +1 2 5 3
H 1.08455274 +1 120.2167660 +1 179.9988671 +1 1 3 5
H 1.09006285 +1 119.6112539 +1 179.9930566 +1 3 1 4
H 1.09000607 +1 119.6274146 +1 -179.9910959 +1 4 1 3
H 1.08360246 +1 120.3211665 +1 -179.9856035 +1 5 2 6
H 1.08358828 +1 120.3200476 +1 179.9902894 +1 6 2 5
H 0.99186466 +1 121.0442527 +1 0.0514230 +1 7 2 5
H 0.99185788 +1 121.0366341 +1 -179.9870328 +1 7 2 5