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	hartrees
Energy at 0K	-191.407178
Energy at 298.15K	-191.411988
HF Energy	-191.407178
Nuclear repulsion energy	112.883657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3418	3.58
2	A'	3302	3302	1.62
3	A'	3277	3277	13.30
4	A'	3166	3166	6.57
5	A'	1927	1927	254.88
6	A'	1588	1588	13.66
7	A'	1576	1576	27.83
8	A'	1525	1525	25.04
9	A'	1359	1359	88.87
10	A'	1159	1159	7.24
11	A'	992	992	7.89
12	A'	864	864	0.76
13	A'	570	570	21.11
14	A'	406	406	2.50
15	A"	3218	3218	16.75
16	A"	1596	1596	7.86
17	A"	1123	1123	4.70
18	A"	669	669	40.98
19	A"	546	546	6.30
20	A"	324	324	0.00
21	A"	113	113	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.162	0.000
O2	0.346	1.303	0.000
C3	-1.422	-0.192	0.000
C4	0.995	-0.974	0.000
H5	-2.147	0.596	0.000
H6	-1.747	-1.213	0.000
H7	1.999	-0.580	0.000
H8	0.847	-1.599	0.874
H9	0.847	-1.599	-0.874

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1929	1.4656	1.5100	2.1903	2.2230	2.1323	2.1400	2.1400
O2	1.1929		2.3157	2.3684	2.5910	3.2729	2.5063	3.0720	3.0720
C3	1.4656	2.3157		2.5406	1.0705	1.0712	3.4434	2.8090	2.8090
C4	1.5100	2.3684	2.5406		3.5123	2.7525	1.0788	1.0844	1.0844
H5	2.1903	2.5910	1.0705	3.5123		1.8525	4.3096	3.8133	3.8133
H6	2.2230	3.2729	1.0712	2.7525	1.8525		3.7994	2.7643	2.7643
H7	2.1323	2.5063	3.4434	1.0788	4.3096	3.7994		1.7691	1.7691
H8	2.1400	3.0720	2.8090	1.0844	3.8133	2.7643	1.7691		1.7484
H9	2.1400	3.0720	2.8090	1.0844	3.8133	2.7643	1.7691	1.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.625	C1	C3	H6	121.624
C1	C4	H7	109.788	C1	C4	H8	110.063
C1	C4	H9	110.063	O2	C1	C3	120.813
O2	C1	C4	121.940	C3	C1	C4	117.247
H5	C3	H6	119.751	H7	C4	H8	109.729
H7	C4	H9	109.729	H8	C4	H9	107.436

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

using model chemistry: ROHF/aug-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	0.603
2	O	-0.755
3	C	-0.931
4	C	-0.715
5	H	0.414
6	H	0.472
7	H	0.287
8	H	0.313
9	H	0.313

	x	y	z	Total
	-1.117	-3.182	0.000	3.373
CHELPG
AIM
ESP

<r²>	76.161
(<r²>)^1/2	8.727

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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