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	hartrees
Energy at 0K	-35.299723
Energy at 298.15K	-35.304270
HF Energy	-34.957958
Nuclear repulsion energy	60.484530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3182	5.07
2	A'	3133	3058	8.28
3	A'	3113	3038	9.29
4	A'	2986	2915	6.36
5	A'	1571	1534	50.86
6	A'	1507	1471	17.71
7	A'	1459	1424	9.08
8	A'	1444	1409	31.56
9	A'	1239	1210	86.69
10	A'	1088	1062	11.10
11	A'	894	873	32.58
12	A'	803	784	4.16
13	A'	524	511	16.43
14	A'	380	371	4.16
15	A"	3087	3013	18.00
16	A"	1500	1464	13.63
17	A"	1077	1051	3.81
18	A"	621	606	47.57
19	A"	525	512	6.58
20	A"	300	292	0.12
21	A"	76	74	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.155	0.000
O2	0.392	1.339	0.000
C3	-1.456	-0.161	0.000
C4	0.987	-1.033	0.000
H5	-2.162	0.670	0.000
H6	-1.821	-1.190	0.000
H7	2.011	-0.640	0.000
H8	0.826	-1.661	0.892
H9	0.826	-1.661	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2469	1.4902	1.5443	2.2223	2.2640	2.1623	2.1856	2.1856
O2	1.2469		2.3807	2.4450	2.6405	3.3607	2.5564	3.1596	3.1596
C3	1.4902	2.3807		2.5935	1.0902	1.0917	3.4999	2.8728	2.8728
C4	1.5443	2.4450	2.5935		3.5793	2.8116	1.0972	1.1027	1.1027
H5	2.2223	2.6405	1.0902	3.5793		1.8910	4.3735	3.8930	3.8930
H6	2.2640	3.3607	1.0917	2.8116	1.8910		3.8709	2.8323	2.8323
H7	2.1623	2.5564	3.4999	1.0972	4.3735	3.8709		1.8007	1.8007
H8	2.1856	3.1596	2.8728	1.1027	3.8930	2.8323	1.8007		1.7839
H9	2.1856	3.1596	2.8728	1.1027	3.8930	2.8323	1.8007	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.079	C1	C3	H6	121.771
C1	C4	H7	108.714	C1	C4	H8	110.201
C1	C4	H9	110.201	O2	C1	C3	120.602
O2	C1	C4	121.960	C3	C1	C4	117.437
H5	C3	H6	120.150	H7	C4	H8	109.878
H7	C4	H9	109.878	H8	C4	H9	107.965

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

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

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