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	hartrees
Energy at 0K	-192.300742
Energy at 298.15K	-192.305332
HF Energy	-192.300742
Nuclear repulsion energy	111.942683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3154	2.28
2	A'	3192	3047	4.77
3	A'	3182	3038	2.29
4	A'	3065	2926	3.41
5	A'	1636	1562	86.06
6	A'	1478	1411	20.72
7	A'	1460	1394	33.95
8	A'	1397	1334	39.43
9	A'	1285	1227	48.32
10	A'	1067	1019	3.82
11	A'	931	889	3.34
12	A'	839	801	2.12
13	A'	526	502	13.42
14	A'	384	367	2.60
15	A"	3139	2997	7.20
16	A"	1478	1411	11.76
17	A"	1024	977	6.26
18	A"	750	716	36.91
19	A"	509	486	1.69
20	A"	357	341	0.10
21	A"	45	43	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.143	0.000
O2	0.460	1.290	0.000
C3	-1.425	-0.065	0.000
C4	0.904	-1.068	0.000
H5	-2.076	0.802	0.000
H6	-1.860	-1.059	0.000
H7	1.946	-0.747	0.000
H8	0.716	-1.690	0.882
H9	0.716	-1.690	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2354	1.4396	1.5116	2.1784	2.2151	2.1400	2.1566	2.1566
O2	1.2354		2.3209	2.3994	2.5829	3.3019	2.5210	3.1182	3.1182
C3	1.4396	2.3209		2.5358	1.0846	1.0858	3.4391	2.8284	2.8284
C4	1.5116	2.3994	2.5358		3.5188	2.7645	1.0905	1.0955	1.0955
H5	2.1784	2.5829	1.0846	3.5188		1.8739	4.3104	3.8450	3.8450
H6	2.2151	3.3019	1.0858	2.7645	1.8739		3.8193	2.7947	2.7947
H7	2.1400	2.5210	3.4391	1.0905	4.3104	3.8193		1.7839	1.7839
H8	2.1566	3.1182	2.8284	1.0955	3.8450	2.7947	1.7839		1.7635
H9	2.1566	3.1182	2.8284	1.0955	3.8450	2.7947	1.7839	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.633	C1	C3	H6	121.963
C1	C4	H7	109.590	C1	C4	H8	110.611
C1	C4	H9	110.611	O2	C1	C3	120.172
O2	C1	C4	121.393	C3	C1	C4	118.435
H5	C3	H6	119.404	H7	C4	H8	109.390
H7	C4	H9	109.390	H8	C4	H9	107.206

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.277
2	O	-0.417
3	C	-0.200
4	C	-0.588
5	H	0.189
6	H	0.168
7	H	0.202
8	H	0.185
9	H	0.185

	x	y	z	Total
	-1.430	-2.915	0.000	3.246
CHELPG
AIM
ESP

	x	y	z
x	6.600	0.362	0.000
y	0.362	6.457	0.000
z	0.000	0.000	4.078

<r²>	76.774
(<r²>)^1/2	8.762

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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