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	hartrees
Energy at 0K	-191.360971
Energy at 298.15K	-191.365704
HF Energy	-191.360971
Nuclear repulsion energy	111.246729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3159	3.08
2	A'	3177	3048	4.12
3	A'	3173	3044	3.00
4	A'	3060	2936	2.10
5	A'	1534	1472	8.69
6	A'	1512	1451	19.81
7	A'	1465	1406	22.70
8	A'	1430	1372	42.92
9	A'	1264	1213	55.93
10	A'	1076	1033	2.96
11	A'	951	912	5.15
12	A'	815	782	3.25
13	A'	505	484	11.43
14	A'	395	379	2.14
15	A"	3124	2997	8.17
16	A"	1542	1480	13.80
17	A"	1067	1024	11.07
18	A"	800	767	39.24
19	A"	533	512	4.59
20	A"	421	403	0.09
21	A"	70	67	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.150	0.000
O2	0.517	1.302	0.000
C3	-1.417	-0.029	0.000
C4	0.851	-1.114	0.000
H5	-2.058	0.844	0.000
H6	-1.862	-1.018	0.000
H7	1.906	-0.833	0.000
H8	0.636	-1.722	0.888
H9	0.636	-1.722	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2630	1.4278	1.5234	2.1720	2.1978	2.1448	2.1672	2.1672
O2	1.2630		2.3476	2.4391	2.6153	3.3230	2.5475	3.1540	3.1540
C3	1.4278	2.3476		2.5133	1.0839	1.0844	3.4187	2.8050	2.8050
C4	1.5234	2.4391	2.5133		3.5064	2.7140	1.0924	1.0972	1.0972
H5	2.1720	2.6153	1.0839	3.5064		1.8729	4.3046	3.8254	3.8254
H6	2.1978	3.3230	1.0844	2.7140	1.8729		3.7726	2.7430	2.7430
H7	2.1448	2.5475	3.4187	1.0924	4.3046	3.7726		1.7863	1.7863
H8	2.1672	3.1540	2.8050	1.0972	3.8254	2.7430	1.7863		1.7757
H9	2.1672	3.1540	2.8050	1.0972	3.8254	2.7430	1.7863	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.073	C1	C3	H6	121.448
C1	C4	H7	109.045	C1	C4	H8	110.529
C1	C4	H9	110.529	O2	C1	C3	121.373
O2	C1	C4	121.893	C3	C1	C4	116.734
H5	C3	H6	119.479	H7	C4	H8	109.339
H7	C4	H9	109.339	H8	C4	H9	108.037

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

using model chemistry: B3PW91/3-21G*

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	0.334
2	O	-0.435
3	C	-0.390
4	C	-0.693
5	H	0.247
6	H	0.222
7	H	0.248
8	H	0.234
9	H	0.234

	x	y	z	Total
	-1.410	-2.424	0.000	2.805
CHELPG
AIM
ESP

	x	y	z
x	5.495	0.303	0.000
y	0.303	5.188	0.000
z	0.000	0.000	2.668

<r²>	76.945
(<r²>)^1/2	8.772

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

using model chemistry: B3PW91/3-21G*

States and conformations

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