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	hartrees
Energy at 0K	-192.353535
Energy at 298.15K	-192.358132
HF Energy	-192.353535
Nuclear repulsion energy	112.280433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3153	2.06
2	A'	3175	3048	5.56
3	A'	3165	3039	1.99
4	A'	3056	2934	2.65
5	A'	1624	1559	79.72
6	A'	1473	1414	17.00
7	A'	1455	1397	36.15
8	A'	1393	1337	39.41
9	A'	1279	1228	52.30
10	A'	1067	1025	4.07
11	A'	927	890	3.89
12	A'	833	800	2.54
13	A'	533	511	13.15
14	A'	388	372	2.30
15	A"	3123	2998	7.69
16	A"	1473	1415	12.21
17	A"	1024	984	5.59
18	A"	746	716	34.55
19	A"	512	492	1.36
20	A"	357	342	0.10
21	A"	38	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.453	1.288	0.000
C3	-1.419	-0.072	0.000
C4	0.905	-1.062	0.000
H5	-2.075	0.789	0.000
H6	-1.847	-1.067	0.000
H7	1.945	-0.740	0.000
H8	0.718	-1.683	0.880
H9	0.718	-1.683	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2287	1.4357	1.5096	2.1728	2.2101	2.1372	2.1530	2.1530
O2	1.2287		2.3140	2.3932	2.5773	3.2924	2.5176	3.1100	3.1100
C3	1.4357	2.3140		2.5266	1.0826	1.0836	3.4297	2.8173	2.8173
C4	1.5096	2.3932	2.5266		3.5088	2.7527	1.0883	1.0934	1.0934
H5	2.1728	2.5773	1.0826	3.5088		1.8703	4.3014	3.8326	3.8326
H6	2.2101	3.2924	1.0836	2.7527	1.8703		3.8064	2.7810	2.7810
H7	2.1372	2.5176	3.4297	1.0883	4.3014	3.8064		1.7804	1.7804
H8	2.1530	3.1100	2.8173	1.0934	3.8326	2.7810	1.7804		1.7602
H9	2.1530	3.1100	2.8173	1.0934	3.8326	2.7810	1.7804	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.597	C1	C3	H6	122.005
C1	C4	H7	109.638	C1	C4	H8	110.589
C1	C4	H9	110.589	O2	C1	C3	120.365
O2	C1	C4	121.510	C3	C1	C4	118.125
H5	C3	H6	119.397	H7	C4	H8	109.386
H7	C4	H9	109.386	H8	C4	H9	107.209

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

using model chemistry: HSEh1PBE/TZVP

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	0.165
2	O	-0.258
3	C	-0.223
4	C	-0.415
5	H	0.152
6	H	0.147
7	H	0.157
8	H	0.138
9	H	0.138

	x	y	z	Total
	-1.382	-2.813	0.000	3.134
CHELPG
AIM
ESP

	x	y	z
x	6.465	0.339	0.000
y	0.339	6.262	0.000
z	0.000	0.000	3.982

<r²>	76.344
(<r²>)^1/2	8.737

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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