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	hartrees
Energy at 0K	-192.358175
Energy at 298.15K	-192.362815
HF Energy	-192.147637
Nuclear repulsion energy	111.926814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3296	5.50
2	A'	3179	3179	11.86
3	A'	3176	3176	1.09
4	A'	3064	3064	5.00
5	A'	1686	1686	127.89
6	A'	1505	1505	15.34
7	A'	1484	1484	34.38
8	A'	1421	1421	33.88
9	A'	1281	1281	64.14
10	A'	1083	1083	5.81
11	A'	932	932	6.47
12	A'	824	824	1.86
13	A'	530	530	14.86
14	A'	387	387	1.58
15	A"	3127	3127	14.57
16	A"	1510	1510	10.51
17	A"	1045	1045	5.22
18	A"	722	722	35.91
19	A"	514	514	1.88
20	A"	353	353	0.02
21	A"	71	71	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.151	0.000
O2	0.429	1.300	0.000
C3	-1.426	-0.102	0.000
C4	0.930	-1.048	0.000
H5	-2.099	0.745	0.000
H6	-1.837	-1.104	0.000
H7	1.962	-0.703	0.000
H8	0.758	-1.673	0.880
H9	0.758	-1.673	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2267	1.4486	1.5180	2.1811	2.2248	2.1394	2.1626	2.1626
O2	1.2267		2.3260	2.4016	2.5883	3.3040	2.5220	3.1183	3.1183
C3	1.4486	2.3260		2.5394	1.0814	1.0826	3.4407	2.8309	2.8309
C4	1.5180	2.4016	2.5394		3.5200	2.7678	1.0876	1.0928	1.0928
H5	2.1811	2.5883	1.0814	3.5200		1.8671	4.3106	3.8447	3.8447
H6	2.2248	3.3040	1.0826	2.7678	1.8671		3.8196	2.7987	2.7987
H7	2.1394	2.5220	3.4407	1.0876	4.3106	3.8196		1.7787	1.7787
H8	2.1626	3.1183	2.8309	1.0928	3.8447	2.7987	1.7787		1.7599
H9	2.1626	3.1183	2.8309	1.0928	3.8447	2.7987	1.7787	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.375	C1	C3	H6	122.366
C1	C4	H7	109.268	C1	C4	H8	110.807
C1	C4	H9	110.807	O2	C1	C3	120.555
O2	C1	C4	121.725	C3	C1	C4	117.720
H5	C3	H6	119.259	H7	C4	H8	109.326
H7	C4	H9	109.326	H8	C4	H9	107.269

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

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