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	hartrees
Energy at 0K	-192.338064
Energy at 298.15K	-192.342708
HF Energy	-192.338064
Nuclear repulsion energy	112.359224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3149	2.21
2	A'	3169	3045	5.60
3	A'	3159	3036	2.24
4	A'	3051	2932	2.50
5	A'	1632	1568	72.61
6	A'	1468	1411	20.93
7	A'	1451	1394	32.98
8	A'	1386	1332	36.23
9	A'	1277	1228	44.93
10	A'	1064	1023	4.28
11	A'	925	889	4.27
12	A'	834	801	2.90
13	A'	526	506	14.76
14	A'	381	366	2.40
15	A"	3117	2996	7.44
16	A"	1469	1412	9.03
17	A"	1022	982	6.03
18	A"	752	722	26.86
19	A"	508	488	1.25
20	A"	359	345	0.07
21	A"	66	64	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.451	1.287	0.000
C3	-1.419	-0.072	0.000
C4	0.907	-1.060	0.000
H5	-2.072	0.790	0.000
H6	-1.847	-1.067	0.000
H7	1.945	-0.736	0.000
H8	0.719	-1.681	0.879
H9	0.719	-1.681	-0.879

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2274	1.4352	1.5087	2.1701	2.2096	2.1357	2.1511	2.1511
O2	1.2274		2.3114	2.3912	2.5717	3.2898	2.5154	3.1076	3.1076
C3	1.4352	2.3114		2.5265	1.0820	1.0830	3.4286	2.8160	2.8160
C4	1.5087	2.3912	2.5265		3.5068	2.7542	1.0877	1.0928	1.0928
H5	2.1701	2.5717	1.0820	3.5068		1.8701	4.2975	3.8301	3.8301
H6	2.2096	3.2898	1.0830	2.7542	1.8701		3.8069	2.7812	2.7812
H7	2.1357	2.5154	3.4286	1.0877	4.2975	3.8069		1.7807	1.7807
H8	2.1511	3.1076	2.8160	1.0928	3.8301	2.7812	1.7807		1.7582
H9	2.1511	3.1076	2.8160	1.0928	3.8301	2.7812	1.7807	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.442	C1	C3	H6	122.057
C1	C4	H7	109.619	C1	C4	H8	110.539
C1	C4	H9	110.539	O2	C1	C3	120.282
O2	C1	C4	121.501	C3	C1	C4	118.217
H5	C3	H6	119.500	H7	C4	H8	109.496
H7	C4	H9	109.496	H8	C4	H9	107.112

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

using model chemistry: PBE1PBE/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.182
2	O	-0.264
3	C	-0.218
4	C	-0.303
5	H	0.142
6	H	0.129
7	H	0.120
8	H	0.105
9	H	0.105

	x	y	z	Total
	-1.316	-2.673	0.000	2.979
CHELPG
AIM
ESP

	x	y	z
x	6.625	0.173	0.000
y	0.173	6.268	0.000
z	0.000	0.000	3.997

<r²>	76.139
(<r²>)^1/2	8.726

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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