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	hartrees
Energy at 0K	-192.404782
Energy at 298.15K	-192.409438
HF Energy	-192.175908
Nuclear repulsion energy	112.160797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3157	2.38
2	A'	3173	3044	7.96
3	A'	3171	3043	0.88
4	A'	3057	2933	3.40
5	A'	1673	1605	126.84
6	A'	1487	1426	15.26
7	A'	1473	1413	31.00
8	A'	1401	1344	29.80
9	A'	1278	1226	61.08
10	A'	1076	1032	5.81
11	A'	928	890	6.73
12	A'	823	790	2.52
13	A'	527	506	14.81
14	A'	385	369	1.92
15	A"	3119	2993	9.16
16	A"	1492	1431	7.99
17	A"	1035	993	4.75
18	A"	745	715	28.79
19	A"	513	492	0.92
20	A"	349	335	0.05
21	A"	73	70	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.435	1.297	0.000
C3	-1.423	-0.095	0.000
C4	0.923	-1.050	0.000
H5	-2.089	0.753	0.000
H6	-1.831	-1.095	0.000
H7	1.955	-0.713	0.000
H8	0.741	-1.670	0.878
H9	0.741	-1.670	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2275	1.4438	1.5136	2.1748	2.2134	2.1364	2.1517	2.1517
O2	1.2275		2.3219	2.3973	2.5827	3.2947	2.5198	3.1094	3.1094
C3	1.4438	2.3219		2.5331	1.0785	1.0795	3.4336	2.8166	2.8166
C4	1.5136	2.3973	2.5331		3.5109	2.7544	1.0850	1.0902	1.0902
H5	2.1748	2.5827	1.0785	3.5109		1.8653	4.3015	3.8277	3.8277
H6	2.2134	3.2947	1.0795	2.7544	1.8653		3.8046	2.7777	2.7777
H7	2.1364	2.5198	3.4336	1.0850	4.3015	3.8046		1.7776	1.7776
H8	2.1517	3.1094	2.8166	1.0902	3.8277	2.7777	1.7776		1.7559
H9	2.1517	3.1094	2.8166	1.0902	3.8277	2.7777	1.7776	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.425	C1	C3	H6	121.946
C1	C4	H7	109.499	C1	C4	H8	110.403
C1	C4	H9	110.403	O2	C1	C3	120.514
O2	C1	C4	121.644	C3	C1	C4	117.842
H5	C3	H6	119.629	H7	C4	H8	109.612
H7	C4	H9	109.612	H8	C4	H9	107.280

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.212
2	O	-0.270
3	C	-0.254
4	C	-0.333
5	H	0.153
6	H	0.142
7	H	0.128
8	H	0.111
9	H	0.111

	x	y	z	Total
	-1.295	-2.729	0.000	3.020
CHELPG
AIM
ESP

	x	y	z
x	6.531	0.136	0.000
y	0.136	6.137	0.000
z	0.000	0.000	3.981

<r²>	76.586
(<r²>)^1/2	8.751

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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