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	hartrees
Energy at 0K	-192.413174
Energy at 298.15K	-192.417819
HF Energy	-192.413174
Nuclear repulsion energy	112.218724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3144	1.35
2	A'	3189	3038	4.09
3	A'	3177	3026	0.81
4	A'	3062	2916	2.02
5	A'	1700	1619	91.34
6	A'	1474	1404	14.98
7	A'	1457	1388	33.29
8	A'	1387	1321	33.52
9	A'	1277	1217	53.33
10	A'	1064	1013	4.99
11	A'	924	880	3.56
12	A'	833	793	2.01
13	A'	527	502	15.46
14	A'	381	363	2.00
15	A"	3135	2986	6.59
16	A"	1476	1406	7.74
17	A"	1023	975	5.15
18	A"	728	693	24.71
19	A"	517	493	0.58
20	A"	386	368	0.02
21	A"	60	57	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.153	0.000
O2	0.430	1.296	0.000
C3	-1.421	-0.100	0.000
C4	0.926	-1.047	0.000
H5	-2.095	0.745	0.000
H6	-1.824	-1.106	0.000
H7	1.959	-0.705	0.000
H8	0.744	-1.669	0.881
H9	0.744	-1.669	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2211	1.4434	1.5163	2.1774	2.2161	2.1392	2.1568	2.1568
O2	1.2211		2.3190	2.3955	2.5851	3.2938	2.5184	3.1095	3.1095
C3	1.4434	2.3190		2.5305	1.0819	1.0827	3.4339	2.8148	2.8148
C4	1.5163	2.3955	2.5305		3.5131	2.7501	1.0889	1.0937	1.0937
H5	2.1774	2.5851	1.0819	3.5131		1.8707	4.3064	3.8298	3.8298
H6	2.2161	3.2938	1.0827	2.7501	1.8707		3.8043	2.7724	2.7724
H7	2.1392	2.5184	3.4339	1.0889	4.3064	3.8043		1.7845	1.7845
H8	2.1568	3.1095	2.8148	1.0937	3.8298	2.7724	1.7845		1.7623
H9	2.1568	3.1095	2.8148	1.0937	3.8298	2.7724	1.7845	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.440	C1	C3	H6	121.977
C1	C4	H7	109.292	C1	C4	H8	110.404
C1	C4	H9	110.404	O2	C1	C3	120.769
O2	C1	C4	121.736	C3	C1	C4	117.495
H5	C3	H6	119.584	H7	C4	H8	109.687
H7	C4	H9	109.687	H8	C4	H9	107.343

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

using model chemistry: M06-2X/6-31G(2df,p)

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	0.425
2	O	-0.353
3	C	-0.346
4	C	-0.515
5	H	0.170
6	H	0.155
7	H	0.162
8	H	0.151
9	H	0.151

	x	y	z	Total
	-1.326	-2.595	0.000	2.914
CHELPG
AIM
ESP

	x	y	z
x	5.997	0.189	0.000
y	0.189	5.717	0.000
z	0.000	0.000	3.471

<r²>	76.131
(<r²>)^1/2	8.725

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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