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	hartrees
Energy at 0K	-191.404618
Energy at 298.15K	-191.409427
HF Energy	-191.404618
Nuclear repulsion energy	112.890261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3078	3.97
2	A'	3301	2974	1.88
3	A'	3277	2952	13.70
4	A'	3165	2851	6.86
5	A'	1937	1745	239.32
6	A'	1588	1431	13.31
7	A'	1575	1419	29.14
8	A'	1524	1373	25.99
9	A'	1359	1224	89.76
10	A'	1158	1044	6.97
11	A'	991	893	7.96
12	A'	864	779	0.79
13	A'	570	513	21.46
14	A'	405	365	2.14
15	A"	3217	2899	18.78
16	A"	1595	1437	7.81
17	A"	1122	1011	4.54
18	A"	665	599	38.23
19	A"	545	491	5.91
20	A"	326	293	0.00
21	A"	114	103	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.162	0.000
O2	0.346	1.303	0.000
C3	-1.422	-0.193	0.000
C4	0.995	-0.974	0.000
H5	-2.146	0.597	0.000
H6	-1.748	-1.213	0.000
H7	1.998	-0.579	0.000
H8	0.848	-1.599	0.874
H9	0.848	-1.599	-0.874

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1923	1.4659	1.5102	2.1895	2.2242	2.1313	2.1410	2.1410
O2	1.1923		2.3158	2.3680	2.5899	3.2735	2.5045	3.0722	3.0722
C3	1.4659	2.3158		2.5405	1.0706	1.0713	3.4426	2.8099	2.8099
C4	1.5102	2.3680	2.5405		3.5116	2.7535	1.0789	1.0845	1.0845
H5	2.1895	2.5899	1.0706	3.5116		1.8528	4.3078	3.8140	3.8140
H6	2.2242	3.2735	1.0713	2.7535	1.8528		3.8001	2.7663	2.7663
H7	2.1313	2.5045	3.4426	1.0789	4.3078	3.8001		1.7691	1.7691
H8	2.1410	3.0722	2.8099	1.0845	3.8140	2.7663	1.7691		1.7484
H9	2.1410	3.0722	2.8099	1.0845	3.8140	2.7663	1.7691	1.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.523	C1	C3	H6	121.704
C1	C4	H7	109.693	C1	C4	H8	110.125
C1	C4	H9	110.125	O2	C1	C3	120.850
O2	C1	C4	121.940	C3	C1	C4	117.210
H5	C3	H6	119.773	H7	C4	H8	109.720
H7	C4	H9	109.720	H8	C4	H9	107.426

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

using model chemistry: ROHF/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	0.307
2	O	-0.351
3	C	-0.306
4	C	-0.301
5	H	0.170
6	H	0.155
7	H	0.129
8	H	0.098
9	H	0.098

	x	y	z	Total
	-1.095	-3.089	0.000	3.277
CHELPG
AIM
ESP

<r²>	76.094
(<r²>)^1/2	8.723

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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