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	hartrees
Energy at 0K	-189.830990
Energy at 298.15K	-189.835411
HF Energy	-189.830990
Nuclear repulsion energy	109.558245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3181	0.74
2	A'	3543	3129	0.10
3	A'	3427	3026	10.87
4	A'	3352	2960	0.17
5	A'	1679	1483	5.09
6	A'	1601	1414	8.72
7	A'	1552	1371	6.20
8	A'	1454	1284	32.88
9	A'	1264	1116	5.44
10	A'	1071	946	2.05
11	A'	988	872	8.45
12	A'	874	772	1.58
13	A'	489	432	5.83
14	A'	385	340	1.24
15	A"	3520	3109	0.06
16	A"	1679	1482	5.81
17	A"	1106	976	4.69
18	A"	734	648	18.10
19	A"	503	444	0.39
20	A"	460	406	2.28
21	A"	67	59	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.668	1.263	0.000
C3	-1.427	0.128	0.000
C4	0.739	-1.221	0.000
H5	-1.993	1.065	0.000
H6	-1.991	-0.811	0.000
H7	1.824	-1.054	0.000
H8	0.470	-1.806	0.890
H9	0.470	-1.806	-0.890

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3026	1.4270	1.5528	2.1954	2.2086	2.1825	2.1953	2.1953
O2	1.3026		2.3830	2.4846	2.6685	3.3724	2.5892	3.2017	3.2017
C3	1.4270	2.3830		2.5516	1.0954	1.0952	3.4588	2.8513	2.8513
C4	1.5528	2.4846	2.5516		3.5626	2.7610	1.0970	1.0988	1.0988
H5	2.1954	2.6685	1.0954	3.5626		1.8766	4.3658	3.8865	3.8865
H6	2.2086	3.3724	1.0952	2.7610	1.8766		3.8225	2.7997	2.7997
H7	2.1825	2.5892	3.4588	1.0970	4.3658	3.8225		1.7861	1.7861
H8	2.1953	3.2017	2.8513	1.0988	3.8865	2.7997	1.7861		1.7795
H9	2.1953	3.2017	2.8513	1.0988	3.8865	2.7997	1.7861	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.428	C1	C3	H6	121.688
C1	C4	H7	109.708	C1	C4	H8	110.605
C1	C4	H9	110.605	O2	C1	C3	121.550
O2	C1	C4	120.701	C3	C1	C4	117.749
H5	C3	H6	117.884	H7	C4	H8	108.862
H7	C4	H9	108.862	H8	C4	H9	108.151

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.102
2	O	-0.155
3	C	-0.138
4	C	-0.252
5	H	0.093
6	H	0.087
7	H	0.090
8	H	0.086
9	H	0.086

	x	y	z	Total
	-1.083	-1.377	0.000	1.752
CHELPG
AIM
ESP

	x	y	z
x	3.596	0.264	0.000
y	0.264	3.106	0.000
z	0.000	0.000	1.375

<r²>	77.653
(<r²>)^1/2	8.812

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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