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	hartrees
Energy at 0K	-192.018034
Energy at 298.15K	-192.022607
HF Energy	-191.382679
Nuclear repulsion energy	112.240757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3165	3.37
2	A'	3224	3054	7.08
3	A'	3209	3040	0.29
4	A'	3089	2925	0.57
5	A'	2117	2005	936.97
6	A'	1505	1426	13.91
7	A'	1485	1406	41.53
8	A'	1422	1347	56.04
9	A'	1278	1210	97.32
10	A'	1092	1035	6.51
11	A'	909	861	15.85
12	A'	824	780	1.95
13	A'	540	511	16.20
14	A'	388	367	1.55
15	A"	3173	3005	6.42
16	A"	1512	1432	12.67
17	A"	1061	1005	9.27
18	A"	660	625	39.75
19	A"	525	497	6.39
20	A"	266	252	0.01
21	A"	98	93	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.172	0.000
O2	0.295	1.331	0.000
C3	-1.415	-0.264	0.000
C4	1.030	-0.940	0.000
H5	-2.179	0.502	0.000
H6	-1.700	-1.308	0.000
H7	2.027	-0.503	0.000
H8	0.900	-1.574	0.881
H9	0.900	-1.574	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1952	1.4806	1.5160	2.2037	2.2543	2.1362	2.1529	2.1529
O2	1.1952		2.3379	2.3864	2.6092	3.3079	2.5221	3.0946	3.0946
C3	1.4806	2.3379		2.5369	1.0816	1.0823	3.4498	2.8020	2.8020
C4	1.5160	2.3864	2.5369		3.5181	2.7555	1.0879	1.0932	1.0932
H5	2.2037	2.6092	1.0816	3.5181		1.8716	4.3240	3.8163	3.8163
H6	2.2543	3.3079	1.0823	2.7555	1.8716		3.8130	2.7587	2.7587
H7	2.1362	2.5221	3.4498	1.0879	4.3240	3.8130		1.7865	1.7865
H8	2.1529	3.0946	2.8020	1.0932	3.8163	2.7587	1.7865		1.7623
H9	2.1529	3.0946	2.8020	1.0932	3.8163	2.7587	1.7865	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	117.818	C1	C3	H6	122.433
C1	C4	H7	109.145	C1	C4	H8	110.146
C1	C4	H9	110.146	O2	C1	C3	121.421
O2	C1	C4	122.897	C3	C1	C4	115.682
H5	C3	H6	119.750	H7	C4	H8	109.986
H7	C4	H9	109.986	H8	C4	H9	107.418

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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