PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
acetone
752 Acetone
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ΔHf: -52.0 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.9 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 9.7 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
Acetone
DR=NLM1967 D=2.88 I=9.72 IR=LLNBS82 HR=C&P1970 H=-51.99 S=70.58 CP=17.81
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.20475292 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.50140780 +1 121.7195136 +1 0.0000000 +0 2 1 0
C 1.50140224 +1 121.7068005 +1 -179.9644938 +1 2 1 3
H 1.10112113 +1 111.0943535 +1 0.2650880 +1 3 2 1
H 1.09697979 +1 111.6660369 +1 120.0539364 +1 3 2 1
H 1.09703000 +1 111.6217603 +1 -119.4732573 +1 3 2 1
H 1.10109312 +1 111.1036112 +1 -0.3358389 +1 4 2 1
H 1.09703723 +1 111.6162867 +1 119.3982217 +1 4 2 1
H 1.09697118 +1 111.6690752 +1 -120.1318543 +1 4 2 1