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	hartrees
Energy at 0K	-192.298145
Energy at 298.15K	-192.302602
HF Energy	-192.298145
Nuclear repulsion energy	111.281560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3156	7.62
2	A'	3088	3056	9.84
3	A'	3071	3039	5.92
4	A'	2971	2940	4.74
5	A'	1563	1547	71.72
6	A'	1439	1424	19.37
7	A'	1418	1404	33.80
8	A'	1349	1335	36.91
9	A'	1238	1225	45.01
10	A'	1035	1024	4.23
11	A'	900	891	3.45
12	A'	801	792	5.06
13	A'	509	504	12.90
14	A'	373	369	1.85
15	A"	3032	3001	13.09
16	A"	1443	1428	10.83
17	A"	991	981	6.70
18	A"	716	709	28.55
19	A"	482	477	2.92
20	A"	310	307	0.05
21	A"	56	55	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.465	1.300	0.000
C3	-1.429	-0.064	0.000
C4	0.904	-1.079	0.000
H5	-2.084	0.809	0.000
H6	-1.875	-1.062	0.000
H7	1.953	-0.759	0.000
H8	0.718	-1.708	0.886
H9	0.718	-1.708	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2422	1.4446	1.5235	2.1865	2.2320	2.1534	2.1782	2.1782
O2	1.2422		2.3342	2.4183	2.5964	3.3254	2.5401	3.1456	3.1456
C3	1.4446	2.3342		2.5435	1.0917	1.0933	3.4526	2.8450	2.8450
C4	1.5235	2.4183	2.5435		3.5341	2.7791	1.0969	1.1024	1.1024
H5	2.1865	2.5964	1.0917	3.5341		1.8828	4.3311	3.8691	3.8691
H6	2.2320	3.3254	1.0933	2.7791	1.8828		3.8404	2.8152	2.8152
H7	2.1534	2.5401	3.4526	1.0969	4.3311	3.8404		1.7919	1.7919
H8	2.1782	3.1456	2.8450	1.1024	3.8691	2.8152	1.7919		1.7712
H9	2.1782	3.1456	2.8450	1.1024	3.8691	2.8152	1.7919	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.442	C1	C3	H6	122.551
C1	C4	H7	109.458	C1	C4	H8	111.082
C1	C4	H9	111.082	O2	C1	C3	120.451
O2	C1	C4	121.616	C3	C1	C4	117.933
H5	C3	H6	119.006	H7	C4	H8	109.129
H7	C4	H9	109.129	H8	C4	H9	106.899

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

using model chemistry: PBEPBE/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
	-1.316	-2.512	0.000	2.836
CHELPG
AIM
ESP

	x	y	z
x	6.628	0.158	0.000
y	0.158	6.124	0.000
z	0.000	0.000	3.561

<r²>	77.434
(<r²>)^1/2	8.800

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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