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	hartrees
Energy at 0K	-192.318869
Energy at 298.15K	-192.323504
HF Energy	-192.318869
Nuclear repulsion energy	112.204465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3149	2.91
2	A'	3175	3046	6.23
3	A'	3161	3033	2.32
4	A'	3055	2931	3.05
5	A'	1640	1573	76.84
6	A'	1469	1409	19.01
7	A'	1451	1392	38.27
8	A'	1386	1329	39.50
9	A'	1276	1224	46.20
10	A'	1063	1020	4.28
11	A'	924	886	3.76
12	A'	833	799	2.52
13	A'	528	506	15.11
14	A'	382	367	2.04
15	A"	3124	2997	9.64
16	A"	1472	1412	10.94
17	A"	1021	980	6.43
18	A"	741	711	29.47
19	A"	510	489	1.62
20	A"	362	348	0.07
21	A"	63	60	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.446	1.290	0.000
C3	-1.421	-0.078	0.000
C4	0.912	-1.059	0.000
H5	-2.077	0.785	0.000
H6	-1.849	-1.075	0.000
H7	1.949	-0.726	0.000
H8	0.729	-1.682	0.881
H9	0.729	-1.682	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2272	1.4386	1.5117	2.1723	2.2164	2.1358	2.1567	2.1567
O2	1.2272		2.3148	2.3945	2.5730	3.2958	2.5146	3.1124	3.1124
C3	1.4386	2.3148		2.5307	1.0836	1.0848	3.4319	2.8232	2.8232
C4	1.5117	2.3945	2.5307		3.5114	2.7616	1.0894	1.0944	1.0944
H5	2.1723	2.5730	1.0836	3.5114		1.8731	4.2999	3.8381	3.8381
H6	2.2164	3.2958	1.0848	2.7616	1.8731		3.8148	2.7919	2.7919
H7	2.1358	2.5146	3.4319	1.0894	4.2999	3.8148		1.7828	1.7828
H8	2.1567	3.1124	2.8232	1.0944	3.8381	2.7919	1.7828		1.7623
H9	2.1567	3.1124	2.8232	1.0944	3.8381	2.7919	1.7828	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.233	C1	C3	H6	122.269
C1	C4	H7	109.321	C1	C4	H8	110.675
C1	C4	H9	110.675	O2	C1	C3	120.324
O2	C1	C4	121.563	C3	C1	C4	118.113
H5	C3	H6	119.497	H7	C4	H8	109.444
H7	C4	H9	109.444	H8	C4	H9	107.248

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

using model chemistry: PBE1PBE/6-311G**

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	0.145
2	O	-0.302
3	C	-0.202
4	C	-0.364
5	H	0.153
6	H	0.135
7	H	0.151
8	H	0.142
9	H	0.142

	x	y	z	Total
	-1.305	-2.639	0.000	2.944
CHELPG
AIM
ESP

	x	y	z
x	6.238	0.221	0.000
y	0.221	5.899	0.000
z	0.000	0.000	3.548

<r²>	76.308
(<r²>)^1/2	8.735

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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