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	hartrees
Energy at 0K	-191.935326
Energy at 298.15K	-191.939832
HF Energy	-191.355892
Nuclear repulsion energy	112.213422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3189	2.06
2	A'	3274	3075	5.02
3	A'	3259	3061	0.67
4	A'	3128	2938	0.67
5	A'	2098	1970	1068.00
6	A'	1517	1425	11.84
7	A'	1505	1414	32.51
8	A'	1432	1345	46.71
9	A'	1293	1215	100.29
10	A'	1100	1033	8.47
11	A'	920	864	15.92
12	A'	833	782	1.43
13	A'	539	506	15.67
14	A'	389	366	2.07
15	A"	3219	3024	4.78
16	A"	1519	1427	10.82
17	A"	1058	994	6.63
18	A"	644	605	45.76
19	A"	524	492	5.19
20	A"	234	219	0.00
21	A"	84	79	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.165	0.000
O2	0.310	1.332	0.000
C3	-1.416	-0.250	0.000
C4	1.020	-0.950	0.000
H5	-2.171	0.519	0.000
H6	-1.705	-1.289	0.000
H7	2.017	-0.525	0.000
H8	0.878	-1.578	0.879
H9	0.878	-1.578	-0.879

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2065	1.4754	1.5112	2.1998	2.2408	2.1322	2.1407	2.1407
O2	1.2065		2.3404	2.3892	2.6106	3.3052	2.5223	3.0919	3.0919
C3	1.4754	2.3404		2.5344	1.0775	1.0786	3.4442	2.7926	2.7926
C4	1.5112	2.3892	2.5344		3.5128	2.7458	1.0842	1.0896	1.0896
H5	2.1998	2.6106	1.0775	3.5128		1.8668	4.3166	3.8035	3.8035
H6	2.2408	3.3052	1.0786	2.7458	1.8668		3.7998	2.7436	2.7436
H7	2.1322	2.5223	3.4442	1.0842	4.3166	3.7998		1.7831	1.7831
H8	2.1407	3.0919	2.7926	1.0896	3.8035	2.7436	1.7831		1.7579
H9	2.1407	3.0919	2.7926	1.0896	3.8035	2.7436	1.7831	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.166	C1	C3	H6	121.878
C1	C4	H7	109.371	C1	C4	H8	109.724
C1	C4	H9	109.724	O2	C1	C3	121.212
O2	C1	C4	122.679	C3	C1	C4	116.109
H5	C3	H6	119.956	H7	C4	H8	110.227
H7	C4	H9	110.227	H8	C4	H9	107.545

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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