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	hartrees
Energy at 0K	-191.921659
Energy at 298.15K	-191.926274
HF Energy	-191.356792
Nuclear repulsion energy	111.766846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3187	2.02
2	A'	3242	3081	5.06
3	A'	3215	3056	0.46
4	A'	3097	2944	0.60
5	A'	2109	2004	847.43
6	A'	1469	1396	21.83
7	A'	1457	1385	29.68
8	A'	1386	1317	51.43
9	A'	1262	1199	88.29
10	A'	1073	1020	6.61
11	A'	893	848	14.98
12	A'	826	785	1.83
13	A'	531	505	16.69
14	A'	380	361	1.26
15	A"	3194	3035	4.90
16	A"	1478	1405	9.10
17	A"	1041	989	9.44
18	A"	666	633	29.83
19	A"	524	498	3.06
20	A"	280	266	0.00
21	A"	120	114	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.175	0.000
O2	0.286	1.340	0.000
C3	-1.415	-0.279	0.000
C4	1.039	-0.934	0.000
H5	-2.194	0.485	0.000
H6	-1.686	-1.337	0.000
H7	2.044	-0.495	0.000
H8	0.903	-1.572	0.888
H9	0.903	-1.572	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2004	1.4860	1.5193	2.2161	2.2641	2.1509	2.1576	2.1576
O2	1.2004		2.3486	2.3959	2.6236	3.3249	2.5416	3.1068	3.1068
C3	1.4860	2.3486		2.5400	1.0911	1.0919	3.4659	2.7991	2.7991
C4	1.5193	2.3959	2.5400		3.5308	2.7544	1.0968	1.1019	1.1019
H5	2.2161	2.6236	1.0911	3.5308		1.8912	4.3500	3.8227	3.8227
H6	2.2641	3.3249	1.0919	2.7544	1.8912		3.8237	2.7472	2.7472
H7	2.1509	2.5416	3.4659	1.0968	4.3500	3.8237		1.8029	1.8029
H8	2.1576	3.1068	2.7991	1.1019	3.8227	2.7472	1.8029		1.7762
H9	2.1576	3.1068	2.7991	1.1019	3.8227	2.7472	1.8029	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	117.800	C1	C3	H6	122.129
C1	C4	H7	109.539	C1	C4	H8	109.769
C1	C4	H9	109.769	O2	C1	C3	121.549
O2	C1	C4	123.083	C3	C1	C4	115.368
H5	C3	H6	120.071	H7	C4	H8	110.164
H7	C4	H9	110.164	H8	C4	H9	107.409

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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