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	hartrees
Energy at 0K	-191.629348
Energy at 298.15K	-191.634046
HF Energy	-191.243474
Nuclear repulsion energy	110.198615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3316	3316
2	A'	3193	3193
3	A'	3183	3183
4	A'	3064	3064
5	A'	1559	1559
6	A'	1527	1527
7	A'	1476	1476
8	A'	1470	1470
9	A'	1299	1299
10	A'	1085	1085
11	A'	959	959
12	A'	829	829
13	A'	524	524
14	A'	396	396
15	A"	3141	3141
16	A"	1553	1553
17	A"	1083	1083
18	A"	709	709
19	A"	518	518
20	A"	376	376
21	A"	83	83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
O2	0.563	1.285	0.000
C3	-1.445	0.029	0.000
C4	0.837	-1.145	0.000
H5	-2.039	0.938	0.000
H6	-1.954	-0.932	0.000
H7	1.897	-0.869	0.000
H8	0.621	-1.755	0.889
H9	0.621	-1.755	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2845	1.4484	1.5253	2.1931	2.2245	2.1442	2.1751	2.1751
O2	1.2845		2.3685	2.4453	2.6249	3.3544	2.5340	3.1679	3.1679
C3	1.4484	2.3685		2.5655	1.0864	1.0874	3.4601	2.8704	2.8704
C4	1.5253	2.4453	2.5655		3.5507	2.7991	1.0953	1.0995	1.0995
H5	2.1931	2.6249	1.0864	3.5507		1.8721	4.3309	3.8883	3.8883
H6	2.2245	3.3544	1.0874	2.7991	1.8721		3.8516	2.8461	2.8461
H7	2.1442	2.5340	3.4601	1.0953	4.3309	3.8516		1.7893	1.7893
H8	2.1751	3.1679	2.8704	1.0995	3.8883	2.8461	1.7893		1.7778
H9	2.1751	3.1679	2.8704	1.0995	3.8883	2.8461	1.7893	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.114	C1	C3	H6	121.981
C1	C4	H7	108.699	C1	C4	H8	110.885
C1	C4	H9	110.885	O2	C1	C3	120.030
O2	C1	C4	120.744	C3	C1	C4	119.225
H5	C3	H6	118.906	H7	C4	H8	109.225
H7	C4	H9	109.225	H8	C4	H9	107.893

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

using model chemistry: ROMP2/6-31G

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	0.456
2	O	-0.582
3	C	-0.326
4	C	-0.532
5	H	0.214
6	H	0.189
7	H	0.213
8	H	0.184
9	H	0.184

<r²>	78.785
(<r²>)^1/2	8.876

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

using model chemistry: ROMP2/6-31G

States and conformations

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