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	hartrees
Energy at 0K	-192.472564
Energy at 298.15K
HF Energy	-192.472564
Nuclear repulsion energy	110.449353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3167	7.89
2	A'	3177	3054	11.44
3	A'	3163	3041	4.87
4	A'	3047	2929	6.25
5	A'	1504	1446	7.81
6	A'	1491	1433	36.15
7	A'	1438	1382	55.30
8	A'	1428	1373	35.19
9	A'	1292	1242	44.79
10	A'	1062	1021	3.35
11	A'	954	918	3.14
12	A'	833	801	1.39
13	A'	514	495	12.60
14	A'	388	373	2.86
15	A"	3126	3005	21.64
16	A"	1507	1449	19.05
17	A"	1055	1015	12.68
18	A"	828	795	53.84
19	A"	517	497	1.90
20	A"	408	393	0.33
21	A"	43i	42i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
O2	0.574	1.276	0.000
C3	-1.438	0.049	0.000
C4	0.822	-1.154	0.000
H5	-2.018	0.969	0.000
H6	-1.957	-0.907	0.000
H7	1.886	-0.906	0.000
H8	0.595	-1.762	0.886
H9	0.595	-1.762	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2811	1.4399	1.5253	2.1849	2.2155	2.1526	2.1732	2.1732
O2	1.2811		2.3569	2.4428	2.6107	3.3431	2.5463	3.1649	3.1649
C3	1.4399	2.3569		2.5593	1.0875	1.0880	3.4582	2.8627	2.8627
C4	1.5253	2.4428	2.5593		3.5451	2.7897	1.0931	1.0980	1.0980
H5	2.1849	2.6107	1.0875	3.5451		1.8765	4.3310	3.8818	3.8818
H6	2.2155	3.3431	1.0880	2.7897	1.8765		3.8434	2.8336	2.8336
H7	2.1526	2.5463	3.4582	1.0931	4.3310	3.8434		1.7845	1.7845
H8	2.1732	3.1649	2.8627	1.0980	3.8818	2.8336	1.7845		1.7715
H9	2.1732	3.1649	2.8627	1.0980	3.8818	2.8336	1.7845	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.982	C1	C3	H6	121.810
C1	C4	H7	109.484	C1	C4	H8	110.822
C1	C4	H9	110.822	O2	C1	C3	119.918
O2	C1	C4	120.772	C3	C1	C4	119.310
H5	C3	H6	119.209	H7	C4	H8	109.059
H7	C4	H9	109.059	H8	C4	H9	107.545

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

using model chemistry: B3LYP/SDD

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	0.275
2	O	-0.246
3	C	-0.464
4	C	-0.698
5	H	0.238
6	H	0.216
7	H	0.243
8	H	0.218
9	H	0.218

	x	y	z	Total
	-1.759	-2.948	0.000	3.433
CHELPG
AIM
ESP

	x	y	z
x	5.968	0.493	0.000
y	0.493	5.548	0.000
z	0.000	0.000	3.107

<r²>	78.156
(<r²>)^1/2	8.841

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

using model chemistry: B3LYP/SDD

States and conformations

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