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	hartrees
Energy at 0K	-192.298143
Energy at 298.15K	-192.302589
HF Energy	-192.298143
Nuclear repulsion energy	111.276634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3155	7.59
2	A'	3087	3055	9.77
3	A'	3070	3039	5.95
4	A'	2971	2940	4.78
5	A'	1563	1547	71.67
6	A'	1439	1424	19.21
7	A'	1419	1404	33.73
8	A'	1347	1333	37.12
9	A'	1238	1225	45.17
10	A'	1035	1024	4.20
11	A'	900	891	3.48
12	A'	800	791	5.10
13	A'	509	504	12.92
14	A'	373	369	1.86
15	A"	3032	3001	13.10
16	A"	1443	1428	10.78
17	A"	990	980	6.71
18	A"	716	709	28.54
19	A"	481	476	2.89
20	A"	312	309	0.05
21	A"	49	49	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.469	1.298	0.000
C3	-1.430	-0.059	0.000
C4	0.901	-1.081	0.000
H5	-2.081	0.816	0.000
H6	-1.880	-1.056	0.000
H7	1.950	-0.762	0.000
H8	0.714	-1.711	0.886
H9	0.714	-1.711	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2421	1.4447	1.5239	2.1862	2.2321	2.1521	2.1790	2.1790
O2	1.2421		2.3342	2.4178	2.5959	3.3254	2.5370	3.1454	3.1454
C3	1.4447	2.3342		2.5448	1.0917	1.0934	3.4523	2.8476	2.8476
C4	1.5239	2.4178	2.5448		3.5349	2.7808	1.0968	1.1023	1.1023
H5	2.1862	2.5959	1.0917	3.5349		1.8831	4.3298	3.8713	3.8713
H6	2.2321	3.3254	1.0934	2.7808	1.8831		3.8413	2.8184	2.8184
H7	2.1521	2.5370	3.4523	1.0968	4.3298	3.8413		1.7918	1.7918
H8	2.1790	3.1454	2.8476	1.1023	3.8713	2.8184	1.7918		1.7715
H9	2.1790	3.1454	2.8476	1.1023	3.8713	2.8184	1.7918	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.410	C1	C3	H6	122.551
C1	C4	H7	109.326	C1	C4	H8	111.126
C1	C4	H9	111.126	O2	C1	C3	120.452
O2	C1	C4	121.554	C3	C1	C4	117.994
H5	C3	H6	119.040	H7	C4	H8	109.132
H7	C4	H9	109.132	H8	C4	H9	106.940

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

using model chemistry: PBEPBEultrafine/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	0.239
2	O	-0.271
3	C	-0.408
4	C	-0.724
5	H	0.236
6	H	0.219
7	H	0.243
8	H	0.233
9	H	0.233

	x	y	z	Total
	-1.325	-2.505	0.000	2.834
CHELPG
AIM
ESP

	x	y	z
x	6.631	0.155	0.000
y	0.155	6.123	0.000
z	0.000	0.000	3.561

<r²>	77.444
(<r²>)^1/2	8.800

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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