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	hartrees
Energy at 0K	-191.450251
Energy at 298.15K	-191.454574
HF Energy	-191.450251
Nuclear repulsion energy	112.087632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3153	1.41
2	A'	3123	3064	1.43
3	A'	3088	3031	1.79
4	A'	2991	2935	0.39
5	A'	1618	1588	64.71
6	A'	1430	1403	46.87
7	A'	1399	1373	25.97
8	A'	1332	1307	46.99
9	A'	1257	1233	11.93
10	A'	1023	1004	2.82
11	A'	904	887	1.69
12	A'	828	813	3.83
13	A'	505	495	14.08
14	A'	366	359	2.57
15	A"	3069	3012	2.80
16	A"	1414	1388	12.06
17	A"	974	955	11.89
18	A"	729	715	25.63
19	A"	474	465	2.70
20	A"	252	247	0.36
21	A"	31	30	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.141	0.000
O2	0.473	1.287	0.000
C3	-1.413	-0.053	0.000
C4	0.884	-1.074	0.000
H5	-2.056	0.832	0.000
H6	-1.869	-1.050	0.000
H7	1.936	-0.757	0.000
H8	0.690	-1.703	0.886
H9	0.690	-1.703	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2404	1.4265	1.5020	2.1694	2.2156	2.1338	2.1584	2.1584
O2	1.2404		2.3141	2.3964	2.5701	3.3084	2.5135	3.1260	3.1260
C3	1.4265	2.3141		2.5137	1.0940	1.0958	3.4223	2.8160	2.8160
C4	1.5020	2.3964	2.5137		3.5038	2.7526	1.0986	1.1036	1.1036
H5	2.1694	2.5701	1.0940	3.5038		1.8912	4.2967	3.8408	3.8408
H6	2.2156	3.3084	1.0958	2.7526	1.8912		3.8157	2.7852	2.7852
H7	2.1338	2.5135	3.4223	1.0986	4.2967	3.8157		1.7976	1.7976
H8	2.1584	3.1260	2.8160	1.1036	3.8408	2.7852	1.7976		1.7716
H9	2.1584	3.1260	2.8160	1.1036	3.8408	2.7852	1.7976	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.191	C1	C3	H6	122.359
C1	C4	H7	109.287	C1	C4	H8	110.941
C1	C4	H9	110.941	O2	C1	C3	120.233
O2	C1	C4	121.525	C3	C1	C4	118.242
H5	C3	H6	119.450	H7	C4	H8	109.430
H7	C4	H9	109.430	H8	C4	H9	106.767

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

using model chemistry: LSDA/6-31G**

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	0.364
2	O	-0.395
3	C	-0.271
4	C	-0.509
5	H	0.164
6	H	0.143
7	H	0.174
8	H	0.165
9	H	0.165

	x	y	z	Total
	-1.322	-2.565	0.000	2.886
CHELPG
AIM
ESP

	x	y	z
x	6.197	0.234	0.000
y	0.234	5.814	0.000
z	0.000	0.000	3.188

<r²>	75.977
(<r²>)^1/2	8.717

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

using model chemistry: LSDA/6-31G**

States and conformations

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