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	hartrees
Energy at 0K	-35.878421
Energy at 298.15K	-35.882932
HF Energy	-35.878421
Nuclear repulsion energy	60.616230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3148	11.78
2	A'	3158	3050	17.22
3	A'	3147	3040	6.07
4	A'	3048	2944	8.02
5	A'	1597	1542	80.87
6	A'	1474	1424	15.36
7	A'	1455	1405	29.57
8	A'	1396	1348	27.06
9	A'	1262	1219	58.42
10	A'	1050	1014	3.39
11	A'	915	884	3.22
12	A'	813	785	1.38
13	A'	507	490	12.21
14	A'	372	359	2.48
15	A"	3110	3003	26.76
16	A"	1478	1427	11.11
17	A"	1017	982	10.22
18	A"	738	713	58.06
19	A"	503	486	3.04
20	A"	355	342	0.02
21	A"	44	43	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.151	0.000
O2	0.435	1.324	0.000
C3	-1.446	-0.106	0.000
C4	0.945	-1.064	0.000
H5	-2.132	0.749	0.000
H6	-1.856	-1.121	0.000
H7	1.989	-0.718	0.000
H8	0.766	-1.693	0.890
H9	0.766	-1.693	-0.890

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2509	1.4690	1.5386	2.2139	2.2505	2.1702	2.1862	2.1862
O2	1.2509		2.3627	2.4412	2.6301	3.3508	2.5656	3.1629	3.1629
C3	1.4690	2.3627		2.5759	1.0951	1.0953	3.4894	2.8648	2.8648
C4	1.5386	2.4412	2.5759		3.5704	2.8017	1.1000	1.1048	1.1048
H5	2.2139	2.6301	1.0951	3.5704		1.8901	4.3736	3.8924	3.8924
H6	2.2505	3.3508	1.0953	2.8017	1.8901		3.8664	2.8277	2.8277
H7	2.1702	2.5656	3.4894	1.1000	4.3736	3.8664		1.7999	1.7999
H8	2.1862	3.1629	2.8648	1.1048	3.8924	2.8277	1.7999		1.7801
H9	2.1862	3.1629	2.8648	1.1048	3.8924	2.8277	1.7999	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.678	C1	C3	H6	122.037
C1	C4	H7	109.542	C1	C4	H8	110.516
C1	C4	H9	110.516	O2	C1	C3	120.393
O2	C1	C4	121.784	C3	C1	C4	117.823
H5	C3	H6	119.285	H7	C4	H8	109.445
H7	C4	H9	109.445	H8	C4	H9	107.341

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

using model chemistry: B3LYP/CEP-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	0.033
2	O	-0.085
3	C	-0.422
4	C	-0.496
5	H	0.221
6	H	0.243
7	H	0.199
8	H	0.154
9	H	0.154

	x	y	z	Total
	-1.314	-2.838	0.000	3.128
CHELPG
AIM
ESP

	x	y	z
x	6.022	0.362	0.000
y	0.362	5.764	0.000
z	0.000	0.000	3.266

<r²>	66.219
(<r²>)^1/2	8.138

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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