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	hartrees
Energy at 0K	-192.497476
Energy at 298.15K
HF Energy	-192.497476
Nuclear repulsion energy	111.050921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3170	4.92
2	A'	3068	3061	11.53
3	A'	3066	3058	1.39
4	A'	2961	2953	4.62
5	A'	1506	1502	64.38
6	A'	1441	1437	16.40
7	A'	1422	1419	31.03
8	A'	1356	1353	26.24
9	A'	1228	1225	56.35
10	A'	1038	1035	5.53
11	A'	904	901	5.05
12	A'	783	781	5.90
13	A'	515	513	11.37
14	A'	382	381	2.13
15	A"	3010	3003	11.95
16	A"	1445	1441	9.83
17	A"	996	993	4.22
18	A"	736	734	30.00
19	A"	487	486	1.63
20	A"	307	307	0.00
21	A"	15i	15i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.502	1.289	0.000
C3	-1.434	-0.022	0.000
C4	0.879	-1.108	0.000
H5	-2.064	0.865	0.000
H6	-1.903	-1.005	0.000
H7	1.933	-0.816	0.000
H8	0.673	-1.728	0.885
H9	0.673	-1.728	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2492	1.4434	1.5308	2.1859	2.2243	2.1593	2.1785	2.1785
O2	1.2492		2.3382	2.4266	2.6011	3.3245	2.5457	3.1489	3.1489
C3	1.4434	2.3382		2.5546	1.0884	1.0898	3.4593	2.8516	2.8516
C4	1.5308	2.4266	2.5546		3.5430	2.7839	1.0943	1.0999	1.0999
H5	2.1859	2.6011	1.0884	3.5430		1.8774	4.3365	3.8729	3.8729
H6	2.2243	3.3245	1.0898	2.7839	1.8774		3.8413	2.8185	2.8185
H7	2.1593	2.5457	3.4593	1.0943	4.3365	3.8413		1.7895	1.7895
H8	2.1785	3.1489	2.8516	1.0999	3.8729	2.8185	1.7895		1.7700
H9	2.1785	3.1489	2.8516	1.0999	3.8729	2.8185	1.7895	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.729	C1	C3	H6	122.200
C1	C4	H7	109.562	C1	C4	H8	110.749
C1	C4	H9	110.749	O2	C1	C3	120.375
O2	C1	C4	121.263	C3	C1	C4	118.362
H5	C3	H6	119.070	H7	C4	H8	109.291
H7	C4	H9	109.291	H8	C4	H9	107.151

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

using model chemistry: BLYP/TZVP

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	0.143
2	O	-0.244
3	C	-0.189
4	C	-0.390
5	H	0.141
6	H	0.134
7	H	0.147
8	H	0.129
9	H	0.129

	x	y	z	Total
	-1.477	-2.689	0.000	3.068
CHELPG
AIM
ESP

	x	y	z
x	7.059	0.272	0.000
y	0.272	6.603	0.000
z	0.000	0.000	4.155

<r²>	78.005
(<r²>)^1/2	8.832

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

using model chemistry: BLYP/TZVP

States and conformations

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