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	hartrees
Energy at 0K	-192.502233
Energy at 298.15K	-192.506830
HF Energy	-192.502233
Nuclear repulsion energy	111.639629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3150	4.47
2	A'	3165	3041	8.94
3	A'	3161	3037	1.49
4	A'	3047	2927	4.19
5	A'	1609	1546	57.50
6	A'	1487	1429	11.23
7	A'	1470	1412	23.22
8	A'	1403	1348	24.21
9	A'	1274	1224	55.54
10	A'	1069	1027	4.53
11	A'	930	894	4.23
12	A'	820	788	2.69
13	A'	522	502	14.81
14	A'	383	368	2.12
15	A"	3109	2987	12.82
16	A"	1493	1434	7.68
17	A"	1028	988	6.11
18	A"	745	716	27.53
19	A"	505	485	0.59
20	A"	374	359	0.05
21	A"	49	47	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.484	1.285	0.000
C3	-1.428	-0.037	0.000
C4	0.888	-1.091	0.000
H5	-2.063	0.842	0.000
H6	-1.887	-1.021	0.000
H7	1.934	-0.783	0.000
H8	0.693	-1.711	0.882
H9	0.693	-1.711	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2390	1.4399	1.5217	2.1780	2.2184	2.1451	2.1686	2.1686
O2	1.2390		2.3253	2.4102	2.5861	3.3081	2.5257	3.1306	3.1306
C3	1.4399	2.3253		2.5448	1.0843	1.0857	3.4442	2.8424	2.8424
C4	1.5217	2.4102	2.5448		3.5279	2.7762	1.0906	1.0958	1.0958
H5	2.1780	2.5861	1.0843	3.5279		1.8710	4.3152	3.8590	3.8590
H6	2.2184	3.3081	1.0857	2.7762	1.8710		3.8289	2.8126	2.8126
H7	2.1451	2.5257	3.4442	1.0906	4.3152	3.8289		1.7835	1.7835
H8	2.1686	3.1306	2.8424	1.0958	3.8590	2.8126	1.7835		1.7638
H9	2.1686	3.1306	2.8424	1.0958	3.8590	2.8126	1.7835	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.592	C1	C3	H6	122.270
C1	C4	H7	109.289	C1	C4	H8	110.842
C1	C4	H9	110.842	O2	C1	C3	120.272
O2	C1	C4	121.293	C3	C1	C4	118.435
H5	C3	H6	119.137	H7	C4	H8	109.320
H7	C4	H9	109.320	H8	C4	H9	107.187

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

using model chemistry: B3LYP/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	0.409
2	O	-0.443
3	C	-0.216
4	C	-0.392
5	H	0.136
6	H	0.116
7	H	0.139
8	H	0.126
9	H	0.126

	x	y	z	Total
	-1.374	-2.546	0.000	2.893
CHELPG
AIM
ESP

	x	y	z
x	5.956	0.277	0.000
y	0.277	5.647	0.000
z	0.000	0.000	3.125

<r²>	76.767
(<r²>)^1/2	8.762

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

using model chemistry: B3LYP/6-31G**

States and conformations

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