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	hartrees
Energy at 0K	-34.955139
Energy at 298.15K
HF Energy	-34.955139
Nuclear repulsion energy	60.648207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3118	19.98
2	A'	3341	3011	16.99
3	A'	3332	3004	27.60
4	A'	3221	2904	27.71
5	A'	1621	1462	10.43
6	A'	1604	1445	34.58
7	A'	1567	1413	14.24
8	A'	1463	1319	27.55
9	A'	1370	1235	16.53
10	A'	1096	988	6.50
11	A'	1053	949	5.92
12	A'	886	798	0.20
13	A'	535	483	17.04
14	A'	405	365	1.82
15	A"	3295	2970	54.73
16	A"	1624	1464	14.50
17	A"	1149	1036	2.33
18	A"	827	746	70.70
19	A"	531	479	0.05
20	A"	501	452	1.88
21	A"	40i	36i	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.116	0.000
O2	0.692	1.216	0.000
C3	-1.433	0.195	0.000
C4	0.720	-1.228	0.000
H5	-1.910	1.163	0.000
H6	-2.044	-0.694	0.000
H7	1.794	-1.068	0.000
H8	0.452	-1.812	0.880
H9	0.452	-1.812	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3000	1.4354	1.5246	2.1788	2.1988	2.1491	2.1671	2.1671
O2	1.3000		2.3579	2.4447	2.6030	3.3372	2.5357	3.1628	3.1628
C3	1.4354	2.3579		2.5809	1.0796	1.0789	3.4653	2.8912	2.8912
C4	1.5246	2.4447	2.5809		3.5550	2.8151	1.0861	1.0897	1.0897
H5	2.1788	2.6030	1.0796	3.5550		1.8625	4.3243	3.9002	3.9002
H6	2.1988	3.3372	1.0789	2.8151	1.8625		3.8563	2.8736	2.8736
H7	2.1491	2.5357	3.4653	1.0861	4.3243	3.8563		1.7690	1.7690
H8	2.1671	3.1628	2.8912	1.0897	3.9002	2.8736	1.7690		1.7607
H9	2.1671	3.1628	2.8912	1.0897	3.9002	2.8736	1.7690	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.402	C1	C3	H6	121.327
C1	C4	H7	109.662	C1	C4	H8	110.884
C1	C4	H9	110.884	O2	C1	C3	118.999
O2	C1	C4	119.665	C3	C1	C4	121.336
H5	C3	H6	119.272	H7	C4	H8	108.783
H7	C4	H9	108.783	H8	C4	H9	107.782

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

using model chemistry: HF/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	0.041
2	O	-0.161
3	C	-0.288
4	C	-0.351
5	H	0.175
6	H	0.191
7	H	0.159
8	H	0.118
9	H	0.118

	x	y	z	Total
	-1.747	-2.584	0.000	3.120
CHELPG
AIM
ESP

	x	y	z
x	5.480	0.557	0.000
y	0.557	5.116	0.000
z	0.000	0.000	3.004

<r²>	66.499
(<r²>)^1/2	8.155

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

using model chemistry: HF/CEP-31G

States and conformations

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