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	hartrees
Energy at 0K	-191.223926
Energy at 298.15K	-191.228691
HF Energy	-191.223926
Nuclear repulsion energy	111.454919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3186	2.48
2	A'	3190	3073	3.38
3	A'	3186	3069	2.54
4	A'	3073	2960	1.75
5	A'	1539	1482	11.43
6	A'	1518	1462	20.08
7	A'	1470	1416	21.20
8	A'	1435	1383	44.52
9	A'	1275	1228	54.12
10	A'	1081	1041	2.80
11	A'	957	922	4.97
12	A'	826	796	2.86
13	A'	507	489	11.85
14	A'	397	382	2.16
15	A"	3139	3024	6.94
16	A"	1545	1489	14.37
17	A"	1072	1033	11.17
18	A"	803	774	39.26
19	A"	537	517	4.40
20	A"	428	413	0.15
21	A"	70	68	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.517	1.299	0.000
C3	-1.414	-0.028	0.000
C4	0.848	-1.112	0.000
H5	-2.053	0.846	0.000
H6	-1.860	-1.016	0.000
H7	1.903	-0.831	0.000
H8	0.634	-1.720	0.887
H9	0.634	-1.720	-0.887

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2611	1.4248	1.5189	2.1683	2.1942	2.1401	2.1631	2.1631
O2	1.2611		2.3429	2.4330	2.6097	3.3178	2.5406	3.1481	3.1481
C3	1.4248	2.3429		2.5078	1.0832	1.0838	3.4124	2.8003	2.8003
C4	1.5189	2.4330	2.5078		3.4998	2.7092	1.0919	1.0965	1.0965
H5	2.1683	2.6097	1.0832	3.4998		1.8723	4.2967	3.8198	3.8198
H6	2.1942	3.3178	1.0838	2.7092	1.8723		3.7672	2.7388	2.7388
H7	2.1401	2.5406	3.4124	1.0919	4.2967	3.7672		1.7853	1.7853
H8	2.1631	3.1481	2.8003	1.0965	3.8198	2.7388	1.7853		1.7744
H9	2.1631	3.1481	2.8003	1.0965	3.8198	2.7388	1.7853	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.037	C1	C3	H6	121.420
C1	C4	H7	109.016	C1	C4	H8	110.555
C1	C4	H9	110.555	O2	C1	C3	121.336
O2	C1	C4	121.857	C3	C1	C4	116.807
H5	C3	H6	119.543	H7	C4	H8	109.336
H7	C4	H9	109.336	H8	C4	H9	108.021

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

using model chemistry: HSEh1PBE/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	0.334
2	O	-0.436
3	C	-0.392
4	C	-0.700
5	H	0.248
6	H	0.223
7	H	0.251
8	H	0.236
9	H	0.236

	x	y	z	Total
	-1.406	-2.422	0.000	2.800
CHELPG
AIM
ESP

	x	y	z
x	5.443	0.312	0.000
y	0.312	5.158	0.000
z	0.000	0.000	2.655

<r²>	76.726
(<r²>)^1/2	8.759

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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