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	hartrees
Energy at 0K	-191.360971
Energy at 298.15K	-191.365715
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	3165	3.08
2	A'	3177	3053	4.12
3	A'	3173	3050	3.00
4	A'	3060	2941	2.10
5	A'	1534	1474	8.69
6	A'	1512	1453	19.81
7	A'	1465	1408	22.70
8	A'	1430	1375	42.92
9	A'	1264	1215	55.93
10	A'	1076	1035	2.96
11	A'	951	914	5.15
12	A'	815	784	3.25
13	A'	505	485	11.43
14	A'	395	380	2.14
15	A"	3124	3003	8.17
16	A"	1542	1482	13.80
17	A"	1067	1026	11.07
18	A"	800	769	39.24
19	A"	533	512	4.59
20	A"	421	404	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)