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	hartrees
Energy at 0K	-192.448219
Energy at 298.15K
HF Energy	-192.448219
Nuclear repulsion energy	112.174121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3297	1.86
2	A'	3183	3183	5.05
3	A'	3175	3175	1.04
4	A'	3060	3060	2.69
5	A'	1686	1686	105.95
6	A'	1494	1494	15.54
7	A'	1475	1475	42.28
8	A'	1407	1407	39.76
9	A'	1285	1285	58.85
10	A'	1075	1075	4.90
11	A'	933	933	4.04
12	A'	835	835	1.53
13	A'	534	534	15.49
14	A'	389	389	1.82
15	A"	3124	3124	8.51
16	A"	1495	1495	11.68
17	A"	1035	1035	5.65
18	A"	727	727	34.66
19	A"	517	517	1.52
20	A"	385	385	0.00
21	A"	68i	68i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.152	0.000
O2	0.426	1.297	0.000
C3	-1.422	-0.103	0.000
C4	0.930	-1.045	0.000
H5	-2.097	0.743	0.000
H6	-1.827	-1.107	0.000
H7	1.962	-0.700	0.000
H8	0.755	-1.669	0.881
H9	0.755	-1.669	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2217	1.4449	1.5162	2.1784	2.2187	2.1387	2.1589	2.1589
O2	1.2217		2.3185	2.3964	2.5828	3.2947	2.5197	3.1114	3.1114
C3	1.4449	2.3185		2.5338	1.0818	1.0828	3.4360	2.8227	2.8227
C4	1.5162	2.3964	2.5338		3.5154	2.7570	1.0880	1.0929	1.0929
H5	2.1784	2.5828	1.0818	3.5154		1.8697	4.3073	3.8372	3.8372
H6	2.2187	3.2947	1.0828	2.7570	1.8697		3.8099	2.7849	2.7849
H7	2.1387	2.5197	3.4360	1.0880	4.3073	3.8099		1.7800	1.7800
H8	2.1589	3.1114	2.8227	1.0929	3.8372	2.7849	1.7800		1.7613
H9	2.1589	3.1114	2.8227	1.0929	3.8372	2.7849	1.7800	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.415	C1	C3	H6	122.097
C1	C4	H7	109.327	C1	C4	H8	110.635
C1	C4	H9	110.635	O2	C1	C3	120.562
O2	C1	C4	121.781	C3	C1	C4	117.656
H5	C3	H6	119.487	H7	C4	H8	109.418
H7	C4	H9	109.418	H8	C4	H9	107.376

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

using model chemistry: M06-2X/6-311G*

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	0.297
2	O	-0.327
3	C	-0.464
4	C	-0.760
5	H	0.261
6	H	0.244
7	H	0.259
8	H	0.245
9	H	0.245

	x	y	z	Total
	-1.360	-2.729	0.000	3.049
CHELPG
AIM
ESP

	x	y	z
x	6.007	0.247	0.000
y	0.247	5.729	0.000
z	0.000	0.000	3.449

<r²>	76.550
(<r²>)^1/2	8.749

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

using model chemistry: M06-2X/6-311G*

States and conformations

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