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	hartrees
Energy at 0K	-34.963180
Energy at 298.15K
HF Energy	-34.963180
Nuclear repulsion energy	60.852406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3106	10.63
2	A'	3279	2992	23.32
3	A'	3274	2988	4.43
4	A'	3159	2882	21.85
5	A'	1625	1483	11.65
6	A'	1589	1450	32.04
7	A'	1561	1425	14.98
8	A'	1451	1324	28.14
9	A'	1347	1229	16.18
10	A'	1088	993	4.13
11	A'	1046	955	7.93
12	A'	880	803	0.07
13	A'	537	490	16.43
14	A'	408	372	1.82
15	A"	3237	2954	35.71
16	A"	1625	1483	12.31
17	A"	1146	1046	1.21
18	A"	821	749	52.70
19	A"	534	487	0.01
20	A"	503	459	1.47
21	A"	47i	43i	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.112	0.000
O2	0.746	1.178	0.000
C3	-1.415	0.264	0.000
C4	0.659	-1.257	0.000
H5	-1.842	1.251	0.000
H6	-2.068	-0.591	0.000
H7	1.736	-1.142	0.000
H8	0.371	-1.828	0.878
H9	0.371	-1.828	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3011	1.4229	1.5198	2.1653	2.1847	2.1413	2.1617	2.1617
O2	1.3011		2.3461	2.4371	2.5882	3.3242	2.5227	3.1547	3.1547
C3	1.4229	2.3461		2.5722	1.0755	1.0762	3.4499	2.8871	2.8871
C4	1.5198	2.4371	2.5722		3.5420	2.8080	1.0824	1.0863	1.0863
H5	2.1653	2.5882	1.0755	3.5420		1.8562	4.3038	3.8918	3.8918
H6	2.1847	3.3242	1.0762	2.8080	1.8562		3.8438	2.8722	2.8722
H7	2.1413	2.5227	3.4499	1.0824	4.3038	3.8438		1.7622	1.7622
H8	2.1617	3.1547	2.8871	1.0863	3.8918	2.8722	1.7622		1.7552
H9	2.1617	3.1547	2.8871	1.0863	3.8918	2.8722	1.7622	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.496	C1	C3	H6	121.273
C1	C4	H7	109.604	C1	C4	H8	111.002
C1	C4	H9	111.002	O2	C1	C3	118.844
O2	C1	C4	119.319	C3	C1	C4	121.838
H5	C3	H6	119.231	H7	C4	H8	108.691
H7	C4	H9	108.691	H8	C4	H9	107.781

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

using model chemistry: HF/CEP-121G

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	0.259
2	O	-0.216
3	C	-0.290
4	C	-0.605
5	H	0.167
6	H	0.169
7	H	0.190
8	H	0.163
9	H	0.163

	x	y	z	Total
	-1.803	-2.421	0.000	3.019
CHELPG
AIM
ESP

	x	y	z
x	5.860	0.501	0.000
y	0.501	5.408	0.000
z	0.000	0.000	3.503

<r²>	66.157
(<r²>)^1/2	8.134

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

using model chemistry: HF/CEP-121G

States and conformations

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