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	hartrees
Energy at 0K	-192.471404
Energy at 298.15K	-192.475857
HF Energy	-192.471404
Nuclear repulsion energy	110.931728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3163	10.16
2	A'	3063	3055	15.69
3	A'	3058	3050	4.93
4	A'	2956	2948	7.04
5	A'	1522	1519	58.00
6	A'	1451	1447	21.60
7	A'	1428	1424	27.27
8	A'	1363	1359	26.14
9	A'	1227	1224	52.57
10	A'	1040	1038	5.73
11	A'	903	900	5.40
12	A'	781	779	5.72
13	A'	510	509	12.87
14	A'	377	376	1.71
15	A"	3004	2996	19.09
16	A"	1458	1455	9.06
17	A"	1002	999	5.37
18	A"	725	723	28.65
19	A"	483	482	2.09
20	A"	316	316	0.05
21	A"	46	46	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.493	1.293	0.000
C3	-1.436	-0.031	0.000
C4	0.887	-1.104	0.000
H5	-2.071	0.854	0.000
H6	-1.904	-1.017	0.000
H7	1.940	-0.803	0.000
H8	0.691	-1.729	0.885
H9	0.691	-1.729	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2466	1.4468	1.5346	2.1884	2.2329	2.1611	2.1879	2.1879
O2	1.2466		2.3399	2.4293	2.6022	3.3299	2.5472	3.1557	3.1557
C3	1.4468	2.3399		2.5581	1.0901	1.0918	3.4630	2.8616	2.8616
C4	1.5346	2.4293	2.5581		3.5476	2.7926	1.0957	1.1015	1.1015
H5	2.1884	2.6022	1.0901	3.5476		1.8788	4.3406	3.8844	3.8844
H6	2.2329	3.3299	1.0918	2.7926	1.8788		3.8508	2.8332	2.8332
H7	2.1611	2.5472	3.4630	1.0957	4.3406	3.8508		1.7897	1.7897
H8	2.1879	3.1557	2.8616	1.1015	3.8844	2.8332	1.7897		1.7710
H9	2.1879	3.1557	2.8616	1.1015	3.8844	2.8332	1.7897	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.549	C1	C3	H6	122.574
C1	C4	H7	109.358	C1	C4	H8	111.130
C1	C4	H9	111.130	O2	C1	C3	120.450
O2	C1	C4	121.387	C3	C1	C4	118.162
H5	C3	H6	118.877	H7	C4	H8	109.079
H7	C4	H9	109.079	H8	C4	H9	107.005

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.248
2	O	-0.271
3	C	-0.385
4	C	-0.665
5	H	0.220
6	H	0.205
7	H	0.223
8	H	0.213
9	H	0.213

	x	y	z	Total
	-1.389	-2.467	0.000	2.831
CHELPG
AIM
ESP

	x	y	z
x	6.712	0.147	0.000
y	0.147	6.137	0.000
z	0.000	0.000	3.569

<r²>	78.029
(<r²>)^1/2	8.833

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

using model chemistry: BLYP/6-311G*

States and conformations

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