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	hartrees
Energy at 0K	-192.234050
Energy at 298.15K
HF Energy	-191.413774
Nuclear repulsion energy	112.307706

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.433	1.297	0.000
C3	-1.420	-0.099	0.000
C4	0.922	-1.047	0.000
H5	-2.088	0.745	0.000
H6	-1.818	-1.100	0.000
H7	1.953	-0.710	0.000
H8	0.739	-1.664	0.878
H9	0.739	-1.664	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2280	1.4419	1.5092	2.1721	2.2059	2.1333	2.1453	2.1453
O2	1.2280		2.3211	2.3943	2.5816	3.2893	2.5176	3.1039	3.1039
C3	1.4419	2.3211		2.5267	1.0767	1.0771	3.4283	2.8078	2.8078
C4	1.5092	2.3943	2.5267		3.5032	2.7409	1.0847	1.0888	1.0888
H5	2.1721	2.5816	1.0767	3.5032		1.8650	4.2954	3.8172	3.8172
H6	2.2059	3.2893	1.0771	2.7409	1.8650		3.7917	2.7624	2.7624
H7	2.1333	2.5176	3.4283	1.0847	4.2954	3.7917		1.7761	1.7761
H8	2.1453	3.1039	2.8078	1.0888	3.8172	2.7624	1.7761		1.7561
H9	2.1453	3.1039	2.8078	1.0888	3.8172	2.7624	1.7761	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.451	C1	C3	H6	121.578
C1	C4	H7	109.562	C1	C4	H8	110.276
C1	C4	H9	110.276	O2	C1	C3	120.558
O2	C1	C4	121.686	C3	C1	C4	117.757
H5	C3	H6	119.971	H7	C4	H8	109.602
H7	C4	H9	109.602	H8	C4	H9	107.494

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCH2 (Acetonyl radical)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)