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	hartrees
Energy at 0K	-189.706618
Energy at 298.15K	-189.711029
HF Energy	-189.643287
Nuclear repulsion energy	109.181125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3601	0.26
2	A'	3535	3535	0.09
3	A'	3426	3426	7.82
4	A'	3347	3347	0.01
5	A'	1696	1696	3.45
6	A'	1611	1611	4.89
7	A'	1570	1570	2.37
8	A'	1444	1444	39.00
9	A'	1224	1224	2.98
10	A'	1062	1062	1.17
11	A'	922	922	7.64
12	A'	827	827	5.38
13	A'	487	487	6.39
14	A'	383	383	1.01
15	A"	3516	3516	0.56
16	A"	1696	1696	3.99
17	A"	1119	1119	3.20
18	A"	724	724	16.17
19	A"	510	510	0.00
20	A"	491	491	1.02
21	A"	69	69	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.670	1.264	0.000
C3	-1.435	0.132	0.000
C4	0.745	-1.228	0.000
H5	-1.997	1.074	0.000
H6	-2.002	-0.805	0.000
H7	1.831	-1.060	0.000
H8	0.475	-1.814	0.892
H9	0.475	-1.814	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3034	1.4346	1.5625	2.2016	2.2164	2.1927	2.2052	2.2052
O2	1.3034		2.3894	2.4930	2.6730	3.3794	2.5986	3.2108	3.2108
C3	1.4346	2.3894		2.5687	1.0965	1.0959	3.4766	2.8689	2.8689
C4	1.5625	2.4930	2.5687		3.5792	2.7787	1.0993	1.1007	1.1007
H5	2.2016	2.6730	1.0965	3.5792		1.8792	4.3824	3.9044	3.9044
H6	2.2164	3.3794	1.0959	2.7787	1.8792		3.8413	2.8191	2.8191
H7	2.1927	2.5986	3.4766	1.0993	4.3824	3.8413		1.7894	1.7894
H8	2.2052	3.2108	2.8689	1.1007	3.9044	2.8191	1.7894		1.7830
H9	2.2052	3.2108	2.8689	1.1007	3.9044	2.8191	1.7894	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.285	C1	C3	H6	121.716
C1	C4	H7	109.704	C1	C4	H8	110.597
C1	C4	H9	110.597	O2	C1	C3	121.464
O2	C1	C4	120.625	C3	C1	C4	117.911
H5	C3	H6	117.999	H7	C4	H8	108.853
H7	C4	H9	108.853	H8	C4	H9	108.188

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

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

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