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	hartrees
Energy at 0K	-192.355578
Energy at 298.15K	-192.360221
HF Energy	-192.355578
Nuclear repulsion energy	112.373210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3149	2.37
2	A'	3168	3044	5.91
3	A'	3159	3036	2.20
4	A'	3051	2932	2.62
5	A'	1628	1565	72.17
6	A'	1469	1412	20.41
7	A'	1452	1395	32.83
8	A'	1387	1333	35.78
9	A'	1278	1228	45.67
10	A'	1065	1024	4.37
11	A'	926	890	4.37
12	A'	833	801	2.98
13	A'	527	507	14.75
14	A'	381	367	2.37
15	A"	3116	2995	7.68
16	A"	1470	1413	8.98
17	A"	1023	983	6.02
18	A"	753	724	26.87
19	A"	508	488	1.22
20	A"	358	344	0.07
21	A"	65	62	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.453	1.287	0.000
C3	-1.418	-0.070	0.000
C4	0.905	-1.061	0.000
H5	-2.071	0.792	0.000
H6	-1.848	-1.064	0.000
H7	1.944	-0.739	0.000
H8	0.717	-1.682	0.879
H9	0.717	-1.682	-0.879

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2275	1.4347	1.5086	2.1697	2.2089	2.1353	2.1510	2.1510
O2	1.2275		2.3113	2.3910	2.5717	3.2893	2.5148	3.1074	3.1074
C3	1.4347	2.3113		2.5261	1.0816	1.0826	3.4278	2.8158	2.8158
C4	1.5086	2.3910	2.5261		3.5062	2.7536	1.0874	1.0924	1.0924
H5	2.1697	2.5717	1.0816	3.5062		1.8693	4.2967	3.8296	3.8296
H6	2.2089	3.2893	1.0826	2.7536	1.8693		3.8059	2.7809	2.7809
H7	2.1353	2.5148	3.4278	1.0874	4.2967	3.8059		1.7800	1.7800
H8	2.1510	3.1074	2.8158	1.0924	3.8296	2.7809	1.7800		1.7575
H9	2.1510	3.1074	2.8158	1.0924	3.8296	2.7809	1.7800	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.462	C1	C3	H6	122.057
C1	C4	H7	109.615	C1	C4	H8	110.554
C1	C4	H9	110.554	O2	C1	C3	120.296
O2	C1	C4	121.486	C3	C1	C4	118.218
H5	C3	H6	119.481	H7	C4	H8	109.487
H7	C4	H9	109.487	H8	C4	H9	107.103

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.188
2	O	-0.267
3	C	-0.212
4	C	-0.294
5	H	0.138
6	H	0.126
7	H	0.116
8	H	0.102
9	H	0.102

	x	y	z	Total
	-1.320	-2.673	0.000	2.981
CHELPG
AIM
ESP

	x	y	z
x	6.629	0.172	0.000
y	0.172	6.273	0.000
z	0.000	0.000	3.996

<r²>	76.135
(<r²>)^1/2	8.726

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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