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	hartrees
Energy at 0K	-192.027303
Energy at 298.15K	-192.031943
HF Energy	-191.391684
Nuclear repulsion energy	111.577734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3137	3.89
2	A'	3173	3027	10.21
3	A'	3169	3023	1.42
4	A'	3059	2918	6.16
5	A'	1646	1570	56.17
6	A'	1498	1429	10.15
7	A'	1480	1412	25.61
8	A'	1419	1354	25.18
9	A'	1283	1224	57.27
10	A'	1076	1027	4.38
11	A'	933	891	5.70
12	A'	832	793	1.00
13	A'	528	504	15.68
14	A'	383	365	1.17
15	A"	3128	2985	14.78
16	A"	1502	1433	7.88
17	A"	1039	991	2.40
18	A"	687	655	32.74
19	A"	505	482	1.33
20	A"	359	343	0.02
21	A"	74	71	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.151	0.000
O2	0.423	1.307	0.000
C3	-1.431	-0.111	0.000
C4	0.940	-1.046	0.000
H5	-2.111	0.734	0.000
H6	-1.830	-1.122	0.000
H7	1.974	-0.693	0.000
H8	0.764	-1.668	0.885
H9	0.764	-1.668	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2302	1.4548	1.5227	2.1899	2.2290	2.1469	2.1630	2.1630
O2	1.2302		2.3337	2.4091	2.5975	3.3121	2.5309	3.1227	3.1227
C3	1.4548	2.3337		2.5489	1.0851	1.0862	3.4540	2.8328	2.8328
C4	1.5227	2.4091	2.5489		3.5328	2.7711	1.0919	1.0964	1.0964
H5	2.1899	2.5975	1.0851	3.5328		1.8771	4.3269	3.8497	3.8497
H6	2.2290	3.3121	1.0862	2.7711	1.8771		3.8274	2.7943	2.7943
H7	2.1469	2.5309	3.4540	1.0919	4.3269	3.8274		1.7885	1.7885
H8	2.1630	3.1227	2.8328	1.0964	3.8497	2.7943	1.7885		1.7705
H9	2.1630	3.1227	2.8328	1.0964	3.8497	2.7943	1.7885	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.406	C1	C3	H6	121.941
C1	C4	H7	109.281	C1	C4	H8	110.293
C1	C4	H9	110.293	O2	C1	C3	120.501
O2	C1	C4	121.761	C3	C1	C4	117.738
H5	C3	H6	119.653	H7	C4	H8	109.630
H7	C4	H9	109.630	H8	C4	H9	107.693

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

using model chemistry: QCISD/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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All results from a given calculation for CH3COCH2 (Acetonyl radical)

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

States and conformations

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