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	hartrees
Energy at 0K	-188.933443
Energy at 298.15K
HF Energy	-188.933443
Nuclear repulsion energy	109.467378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3115	0.88
2	A'	3758	3068	0.00
3	A'	3642	2974	5.52
4	A'	3564	2910	0.12
5	A'	1820	1486	2.30
6	A'	1719	1404	0.88
7	A'	1717	1402	0.41
8	A'	1519	1241	24.60
9	A'	1436	1172	4.94
10	A'	1130	922	3.95
11	A'	1105	902	0.25
12	A'	928	757	0.18
13	A'	502	410	7.92
14	A'	405	331	0.10
15	A"	3738	3052	0.27
16	A"	1816	1483	3.19
17	A"	1209	987	1.69
18	A"	741	605	12.69
19	A"	583	476	0.10
20	A"	469	383	0.00
21	A"	11i	9i	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.116	0.000
O2	0.880	1.130	0.000
C3	-1.386	0.381	0.000
C4	0.528	-1.326	0.000
H5	-1.753	1.399	0.000
H6	-2.113	-0.420	0.000
H7	1.613	-1.322	0.000
H8	0.182	-1.863	0.880
H9	0.182	-1.863	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3428	1.4115	1.5362	2.1721	2.1800	2.1613	2.1738	2.1738
O2	1.3428		2.3875	2.4820	2.6472	3.3710	2.5598	3.1972	3.1972
C3	1.4115	2.3875		2.5647	1.0818	1.0814	3.4492	2.8759	2.8759
C4	1.5362	2.4820	2.5647		3.5535	2.7916	1.0854	1.0869	1.0869
H5	2.1721	2.6472	1.0818	3.5535		1.8540	4.3283	3.8935	3.8935
H6	2.1800	3.3710	1.0814	2.7916	1.8540		3.8335	2.8504	2.8504
H7	2.1613	2.5598	3.4492	1.0854	4.3283	3.8335		1.7643	1.7643
H8	2.1738	3.1972	2.8759	1.0869	3.8935	2.8504	1.7643		1.7598
H9	2.1738	3.1972	2.8759	1.0869	3.8935	2.8504	1.7643	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.617	C1	C3	H6	121.408
C1	C4	H7	109.868	C1	C4	H8	110.776
C1	C4	H9	110.776	O2	C1	C3	120.165
O2	C1	C4	118.956	C3	C1	C4	120.880
H5	C3	H6	117.974	H7	C4	H8	108.622
H7	C4	H9	108.622	H8	C4	H9	108.111

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

using model chemistry: HF/STO-3G

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	0.113
2	O	-0.143
3	C	-0.120
4	C	-0.199
5	H	0.072
6	H	0.066
7	H	0.074
8	H	0.069
9	H	0.069

	x	y	z	Total
	-1.005	-1.095	0.000	1.486
CHELPG
AIM
ESP

	x	y	z
x	3.050	0.037	0.000
y	0.037	2.721	0.000
z	0.000	0.000	1.331

<r²>	77.927
(<r²>)^1/2	8.828

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

using model chemistry: HF/STO-3G

States and conformations

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