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	hartrees
Energy at 0K	-190.259832
Energy at 298.15K	-190.264716
HF Energy	-190.259832
Nuclear repulsion energy	112.214497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3144	2.85
2	A'	3343	3037	1.42
3	A'	3309	3006	7.18
4	A'	3202	2909	3.21
5	A'	1879	1707	112.13
6	A'	1631	1481	12.57
7	A'	1600	1454	15.75
8	A'	1559	1416	34.30
9	A'	1333	1211	105.10
10	A'	1177	1069	5.35
11	A'	1004	912	9.00
12	A'	838	761	0.12
13	A'	551	501	18.66
14	A'	418	380	1.68
15	A"	3254	2956	10.81
16	A"	1650	1499	13.66
17	A"	1163	1056	8.76
18	A"	709	644	47.55
19	A"	574	521	6.48
20	A"	355	323	0.35
21	A"	129	117	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.164	0.000
O2	0.370	1.325	0.000
C3	-1.419	-0.187	0.000
C4	0.970	-0.999	0.000
H5	-2.146	0.597	0.000
H6	-1.735	-1.209	0.000
H7	1.982	-0.621	0.000
H8	0.815	-1.617	0.878
H9	0.815	-1.617	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2179	1.4614	1.5144	2.1894	2.2125	2.1322	2.1467	2.1467
O2	1.2179		2.3416	2.3995	2.6190	3.2937	2.5271	3.1021	3.1021
C3	1.4614	2.3416		2.5230	1.0697	1.0698	3.4285	2.7937	2.7937
C4	1.5144	2.3995	2.5230		3.5012	2.7133	1.0800	1.0851	1.0851
H5	2.1894	2.6190	1.0697	3.5012		1.8523	4.3045	3.8003	3.8003
H6	2.2125	3.2937	1.0698	2.7133	1.8523		3.7633	2.7274	2.7274
H7	2.1322	2.5271	3.4285	1.0800	4.3045	3.7633		1.7678	1.7678
H8	2.1467	3.1021	2.7937	1.0851	3.8003	2.7274	1.7678		1.7555
H9	2.1467	3.1021	2.7937	1.0851	3.8003	2.7274	1.7678	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.956	C1	C3	H6	121.100
C1	C4	H7	109.398	C1	C4	H8	110.248
C1	C4	H9	110.248	O2	C1	C3	121.580
O2	C1	C4	122.478	C3	C1	C4	115.941
H5	C3	H6	119.945	H7	C4	H8	109.471
H7	C4	H9	109.471	H8	C4	H9	107.982

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

using model chemistry: ROHF/3-21G*

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	0.465
2	O	-0.559
3	C	-0.422
4	C	-0.674
5	H	0.255
6	H	0.227
7	H	0.251
8	H	0.229
9	H	0.229

	x	y	z	Total
	-1.141	-3.014	0.000	3.223
CHELPG
AIM
ESP

<r²>	76.693
(<r²>)^1/2	8.757

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

using model chemistry: ROHF/3-21G*

States and conformations

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