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	hartrees
Energy at 0K	-192.145952
Energy at 298.15K
HF Energy	-191.415816
Nuclear repulsion energy	112.471189

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.161	0.000
O2	0.356	1.312	0.000
C3	-1.419	-0.186	0.000
C4	0.985	-0.987	0.000
H5	-2.142	0.615	0.000
H6	-1.752	-1.214	0.000
H7	1.998	-0.597	0.000
H8	0.827	-1.613	0.880
H9	0.827	-1.613	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2045	1.4608	1.5127	2.1893	2.2267	2.1373	2.1457	2.1457
O2	1.2045		2.3224	2.3835	2.5927	3.2892	2.5184	3.0902	3.0902
C3	1.4608	2.3224		2.5339	1.0791	1.0799	3.4420	2.8022	2.8022
C4	1.5127	2.3835	2.5339		3.5133	2.7461	1.0858	1.0912	1.0912
H5	2.1893	2.5927	1.0791	3.5133		1.8698	4.3139	3.8143	3.8143
H6	2.2267	3.2892	1.0799	2.7461	1.8698		3.8004	2.7535	2.7535
H7	2.1373	2.5184	3.4420	1.0858	4.3139	3.8004		1.7829	1.7829
H8	2.1457	3.0902	2.8022	1.0912	3.8143	2.7535	1.7829		1.7598
H9	2.1457	3.0902	2.8022	1.0912	3.8143	2.7535	1.7829	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.296	C1	C3	H6	121.697
C1	C4	H7	109.580	C1	C4	H8	109.919
C1	C4	H9	109.919	O2	C1	C3	120.925
O2	C1	C4	122.196	C3	C1	C4	116.879
H5	C3	H6	120.008	H7	C4	H8	109.959
H7	C4	H9	109.959	H8	C4	H9	107.479

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

using model chemistry: CCD/aug-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: CCD/aug-cc-pVTZ

States and conformations

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