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	hartrees
Energy at 0K	-192.495020
Energy at 298.15K	-192.499607
HF Energy	-192.495020
Nuclear repulsion energy	111.595495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3145	5.10
2	A'	3171	3038	5.63
3	A'	3165	3033	5.77
4	A'	3050	2922	4.55
5	A'	1611	1543	56.27
6	A'	1502	1439	11.35
7	A'	1482	1420	22.62
8	A'	1417	1357	23.21
9	A'	1281	1227	57.75
10	A'	1076	1031	4.72
11	A'	936	897	4.38
12	A'	822	788	2.61
13	A'	524	502	14.67
14	A'	383	367	2.06
15	A"	3108	2977	13.66
16	A"	1508	1444	8.04
17	A"	1037	994	6.36
18	A"	745	713	29.78
19	A"	505	484	0.68
20	A"	378	362	0.03
21	A"	45	43	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.485	1.286	0.000
C3	-1.429	-0.036	0.000
C4	0.888	-1.092	0.000
H5	-2.065	0.842	0.000
H6	-1.888	-1.021	0.000
H7	1.935	-0.784	0.000
H8	0.693	-1.713	0.883
H9	0.693	-1.713	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2389	1.4402	1.5226	2.1796	2.2194	2.1472	2.1711	2.1711
O2	1.2389		2.3255	2.4111	2.5882	3.3090	2.5278	3.1328	3.1328
C3	1.4402	2.3255		2.5456	1.0848	1.0862	3.4463	2.8449	2.8449
C4	1.5226	2.4111	2.5456		3.5299	2.7773	1.0917	1.0969	1.0969
H5	2.1796	2.5882	1.0848	3.5299		1.8709	4.3187	3.8623	3.8623
H6	2.2194	3.3090	1.0862	2.7773	1.8709		3.8312	2.8151	2.8151
H7	2.1472	2.5278	3.4463	1.0917	4.3187	3.8312		1.7845	1.7845
H8	2.1711	3.1328	2.8449	1.0969	3.8623	2.8151	1.7845		1.7656
H9	2.1711	3.1328	2.8449	1.0969	3.8623	2.8151	1.7845	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.682	C1	C3	H6	122.294
C1	C4	H7	109.324	C1	C4	H8	110.906
C1	C4	H9	110.906	O2	C1	C3	120.275
O2	C1	C4	121.305	C3	C1	C4	118.419
H5	C3	H6	119.024	H7	C4	H8	109.242
H7	C4	H9	109.242	H8	C4	H9	107.175

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

using model chemistry: B3LYPultrafine/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	0.445
2	O	-0.443
3	C	-0.320
4	C	-0.533
5	H	0.178
6	H	0.160
7	H	0.181
8	H	0.167
9	H	0.167

	x	y	z	Total
	-1.385	-2.538	0.000	2.891
CHELPG
AIM
ESP

	x	y	z
x	5.897	0.287	0.000
y	0.287	5.595	0.000
z	0.000	0.000	3.070

<r²>	76.835
(<r²>)^1/2	8.766

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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