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	hartrees
Energy at 0K	-192.291654
Energy at 298.15K	-192.296272
HF Energy	-192.291654
Nuclear repulsion energy	111.989433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3154	3.15
2	A'	3195	3049	5.45
3	A'	3183	3038	2.33
4	A'	3069	2929	2.93
5	A'	1648	1572	61.75
6	A'	1484	1416	17.29
7	A'	1466	1399	27.70
8	A'	1400	1336	35.08
9	A'	1285	1227	48.43
10	A'	1068	1020	3.53
11	A'	931	889	3.31
12	A'	836	798	2.12
13	A'	524	500	14.93
14	A'	381	363	2.27
15	A"	3143	3000	8.95
16	A"	1487	1419	9.40
17	A"	1025	978	7.40
18	A"	741	707	29.98
19	A"	507	484	0.99
20	A"	371	354	0.08
21	A"	59	56	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.464	1.288	0.000
C3	-1.424	-0.060	0.000
C4	0.900	-1.072	0.000
H5	-2.071	0.809	0.000
H6	-1.866	-1.052	0.000
H7	1.942	-0.749	0.000
H8	0.713	-1.694	0.881
H9	0.713	-1.694	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2335	1.4382	1.5134	2.1752	2.2165	2.1372	2.1602	2.1602
O2	1.2335		2.3193	2.3997	2.5797	3.3016	2.5161	3.1194	3.1194
C3	1.4382	2.3193		2.5343	1.0843	1.0856	3.4347	2.8302	2.8302
C4	1.5134	2.3997	2.5343		3.5168	2.7661	1.0903	1.0951	1.0951
H5	2.1752	2.5797	1.0843	3.5168		1.8723	4.3045	3.8464	3.8464
H6	2.2165	3.3016	1.0856	2.7661	1.8723		3.8194	2.7999	2.7999
H7	2.1372	2.5161	3.4347	1.0903	4.3045	3.8194		1.7834	1.7834
H8	2.1602	3.1194	2.8302	1.0951	3.8464	2.7999	1.7834		1.7629
H9	2.1602	3.1194	2.8302	1.0951	3.8464	2.7999	1.7834	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.478	C1	C3	H6	122.242
C1	C4	H7	109.257	C1	C4	H8	110.796
C1	C4	H9	110.796	O2	C1	C3	120.280
O2	C1	C4	121.419	C3	C1	C4	118.302
H5	C3	H6	119.280	H7	C4	H8	109.380
H7	C4	H9	109.380	H8	C4	H9	107.196

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

using model chemistry: HSEh1PBE/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	0.402
2	O	-0.443
3	C	-0.265
4	C	-0.469
5	H	0.162
6	H	0.141
7	H	0.166
8	H	0.152
9	H	0.152

	x	y	z	Total
	-1.332	-2.595	0.000	2.916
CHELPG
AIM
ESP

	x	y	z
x	5.864	0.283	0.000
y	0.283	5.645	0.000
z	0.000	0.000	3.132

<r²>	76.288
(<r²>)^1/2	8.734

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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