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	hartrees
Energy at 0K	-191.392684
Energy at 298.15K	-191.397544
HF Energy	-191.392684
Nuclear repulsion energy	112.579083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3091	5.06
2	A'	3288	2988	7.59
3	A'	3276	2976	11.79
4	A'	3171	2881	11.20
5	A'	1608	1461	44.94
6	A'	1593	1447	10.52
7	A'	1536	1395	10.05
8	A'	1519	1380	5.88
9	A'	1336	1214	53.42
10	A'	1139	1034	2.28
11	A'	991	900	13.21
12	A'	877	796	0.14
13	A'	563	511	19.07
14	A'	408	370	2.51
15	A"	3226	2930	25.66
16	A"	1598	1452	8.49
17	A"	1117	1015	2.56
18	A"	750	682	36.86
19	A"	547	497	0.49
20	A"	441	401	0.33
21	A"	64	58	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.142	0.000
O2	0.475	1.267	0.000
C3	-1.424	-0.031	0.000
C4	0.891	-1.081	0.000
H5	-2.050	0.842	0.000
H6	-1.878	-1.005	0.000
H7	1.927	-0.772	0.000
H8	0.700	-1.693	0.877
H9	0.700	-1.693	-0.877

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2211	1.4348	1.5134	2.1664	2.2007	2.1329	2.1513	2.1513
O2	1.2211		2.3005	2.3849	2.5609	3.2712	2.5031	3.0958	3.0958
C3	1.4348	2.3005		2.5424	1.0740	1.0750	3.4324	2.8365	2.8365
C4	1.5134	2.3849	2.5424		3.5141	2.7698	1.0815	1.0862	1.0862
H5	2.1664	2.5609	1.0740	3.5141		1.8554	4.2923	3.8420	3.8420
H6	2.2007	3.2712	1.0750	2.7698	1.8554		3.8122	2.8085	2.8085
H7	2.1329	2.5031	3.4324	1.0815	4.2923	3.8122		1.7674	1.7674
H8	2.1513	3.0958	2.8365	1.0862	3.8420	2.8085	1.7674		1.7534
H9	2.1513	3.0958	2.8365	1.0862	3.8420	2.8085	1.7674	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.721	C1	C3	H6	121.881
C1	C4	H7	109.434	C1	C4	H8	110.623
C1	C4	H9	110.623	O2	C1	C3	119.823
O2	C1	C4	121.040	C3	C1	C4	119.136
H5	C3	H6	119.399	H7	C4	H8	109.245
H7	C4	H9	109.245	H8	C4	H9	107.634

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

using model chemistry: HF/6-311G**

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	0.204
2	O	-0.355
3	C	-0.195
4	C	-0.255
5	H	0.141
6	H	0.119
7	H	0.125
8	H	0.108
9	H	0.108

	x	y	z	Total
	-1.288	-2.577	0.000	2.881
CHELPG
AIM
ESP

	x	y	z
x	5.643	0.462	0.000
y	0.462	5.820	0.000
z	0.000	0.000	3.439

<r²>	76.196
(<r²>)^1/2	8.729

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

using model chemistry: HF/6-311G**

States and conformations

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