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	hartrees
Energy at 0K	-192.158595
Energy at 298.15K
HF Energy	-191.415920
Nuclear repulsion energy	112.036908

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.438	1.297	0.000
C3	-1.425	-0.092	0.000
C4	0.923	-1.052	0.000
H5	-2.092	0.758	0.000
H6	-1.832	-1.094	0.000
H7	1.957	-0.716	0.000
H8	0.739	-1.670	0.881
H9	0.739	-1.670	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2304	1.4452	1.5134	2.1794	2.2125	2.1387	2.1504	2.1504
O2	1.2304		2.3237	2.3986	2.5866	3.2964	2.5218	3.1099	3.1099
C3	1.4452	2.3237		2.5372	1.0801	1.0812	3.4393	2.8195	2.8195
C4	1.5134	2.3986	2.5372		3.5167	2.7554	1.0869	1.0918	1.0918
H5	2.1794	2.5866	1.0801	3.5167		1.8697	4.3088	3.8320	3.8320
H6	2.2125	3.2964	1.0812	2.7554	1.8697		3.8075	2.7776	2.7776
H7	2.1387	2.5218	3.4393	1.0869	4.3088	3.8075		1.7806	1.7806
H8	2.1504	3.1099	2.8195	1.0918	3.8320	2.7776	1.7806		1.7612
H9	2.1504	3.1099	2.8195	1.0918	3.8320	2.7776	1.7806	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.603	C1	C3	H6	121.604
C1	C4	H7	109.580	C1	C4	H8	110.220
C1	C4	H9	110.220	O2	C1	C3	120.358
O2	C1	C4	121.565	C3	C1	C4	118.077
H5	C3	H6	119.792	H7	C4	H8	109.632
H7	C4	H9	109.632	H8	C4	H9	107.528

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

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

States and conformations

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