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	hartrees
Energy at 0K	-191.665552
Energy at 298.15K	-191.670208
HF Energy	-191.263385
Nuclear repulsion energy	110.019722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3127	6.40
2	A'	3132	3018	5.64
3	A'	3125	3011	7.78
4	A'	3016	2907	7.89
5	A'	1539	1483	5.43
6	A'	1505	1451	19.00
7	A'	1457	1404	20.78
8	A'	1440	1387	19.44
9	A'	1302	1255	45.59
10	A'	1067	1028	3.38
11	A'	967	932	3.43
12	A'	828	798	0.58
13	A'	520	502	14.65
14	A'	394	380	1.54
15	A"	3083	2971	17.67
16	A"	1533	1478	9.76
17	A"	1075	1036	2.64
18	A"	713	687	39.54
19	A"	505	487	0.64
20	A"	393	378	0.16
21	A"	60	58	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
O2	0.604	1.267	0.000
C3	-1.444	0.079	0.000
C4	0.802	-1.174	0.000
H5	-2.010	1.012	0.000
H6	-1.987	-0.868	0.000
H7	1.874	-0.928	0.000
H8	0.570	-1.779	0.892
H9	0.570	-1.779	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2880	1.4445	1.5298	2.1954	2.2234	2.1512	2.1820	2.1820
O2	1.2880		2.3669	2.4481	2.6264	3.3573	2.5354	3.1738	3.1738
C3	1.4445	2.3669		2.5718	1.0911	1.0923	3.4668	2.8815	2.8815
C4	1.5298	2.4481	2.5718		3.5617	2.8062	1.0991	1.1032	1.1032
H5	2.1954	2.6264	1.0911	3.5617		1.8802	4.3412	3.9039	3.9039
H6	2.2234	3.3573	1.0923	2.8062	1.8802		3.8613	2.8572	2.8572
H7	2.1512	2.5354	3.4668	1.0991	4.3412	3.8613		1.7946	1.7946
H8	2.1820	3.1738	2.8815	1.1032	3.9039	2.8572	1.7946		1.7847
H9	2.1820	3.1738	2.8815	1.1032	3.9039	2.8572	1.7946	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.302	C1	C3	H6	121.815
C1	C4	H7	108.724	C1	C4	H8	110.898
C1	C4	H9	110.898	O2	C1	C3	119.937
O2	C1	C4	120.401	C3	C1	C4	119.663
H5	C3	H6	118.884	H7	C4	H8	109.157
H7	C4	H9	109.157	H8	C4	H9	107.974

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

using model chemistry: QCISD/6-31G

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/6-31G

States and conformations

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