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	hartrees
Energy at 0K	-192.472135
Energy at 298.15K
HF Energy	-192.472135
Nuclear repulsion energy	110.459315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3166	7.70
2	A'	3177	3054	11.28
3	A'	3163	3040	4.80
4	A'	3047	2929	6.15
5	A'	1504	1446	7.83
6	A'	1491	1433	36.36
7	A'	1437	1381	56.79
8	A'	1428	1373	33.22
9	A'	1293	1243	44.23
10	A'	1062	1021	3.36
11	A'	955	918	3.14
12	A'	834	802	1.38
13	A'	515	495	12.56
14	A'	388	373	2.87
15	A"	3126	3005	21.60
16	A"	1508	1449	19.07
17	A"	1056	1015	12.72
18	A"	828	796	54.02
19	A"	517	497	1.98
20	A"	409	393	0.34
21	A"	43i	42i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
O2	0.576	1.276	0.000
C3	-1.437	0.050	0.000
C4	0.820	-1.154	0.000
H5	-2.017	0.970	0.000
H6	-1.957	-0.905	0.000
H7	1.885	-0.908	0.000
H8	0.593	-1.762	0.886
H9	0.593	-1.762	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2813	1.4395	1.5250	2.1847	2.2150	2.1524	2.1729	2.1729
O2	1.2813		2.3566	2.4426	2.6106	3.3428	2.5461	3.1647	3.1647
C3	1.4395	2.3566		2.5588	1.0875	1.0880	3.4577	2.8622	2.8622
C4	1.5250	2.4426	2.5588		3.5447	2.7890	1.0931	1.0980	1.0980
H5	2.1847	2.6106	1.0875	3.5447		1.8764	4.3306	3.8813	3.8813
H6	2.2150	3.3428	1.0880	2.7890	1.8764		3.8427	2.8329	2.8329
H7	2.1524	2.5461	3.4577	1.0931	4.3306	3.8427		1.7845	1.7845
H8	2.1729	3.1647	2.8622	1.0980	3.8813	2.8329	1.7845		1.7716
H9	2.1729	3.1647	2.8622	1.0980	3.8813	2.8329	1.7845	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.002	C1	C3	H6	121.794
C1	C4	H7	109.489	C1	C4	H8	110.817
C1	C4	H9	110.817	O2	C1	C3	119.914
O2	C1	C4	120.767	C3	C1	C4	119.319
H5	C3	H6	119.205	H7	C4	H8	109.058
H7	C4	H9	109.058	H8	C4	H9	107.552

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

using model chemistry: B3LYP/LANL2DZ

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	-0.249
3	C	-0.467
4	C	-0.698
5	H	0.240
6	H	0.216
7	H	0.244
8	H	0.219
9	H	0.219

	x	y	z	Total
	-1.765	-2.951	0.000	3.439
CHELPG
AIM
ESP

	x	y	z
x	5.964	0.494	0.000
y	0.494	5.541	0.000
z	0.000	0.000	3.091

<r²>	78.135
(<r²>)^1/2	8.839

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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