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	hartrees
Energy at 0K	-191.920344
Energy at 298.15K	-191.925010
HF Energy	-191.345990
Nuclear repulsion energy	111.214027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3339	3339
2	A'	3222	3222
3	A'	3206	3206
4	A'	3087	3087
5	A'	1674	1674
6	A'	1478	1478
7	A'	1461	1461
8	A'	1390	1390
9	A'	1276	1276
10	A'	1066	1066
11	A'	920	920
12	A'	836	836
13	A'	520	520
14	A'	379	379
15	A"	3180	3180
16	A"	1477	1477
17	A"	1021	1021
18	A"	718	718
19	A"	515	515
20	A"	363	363
21	A"	87	87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.152	0.000
O2	0.403	1.321	0.000
C3	-1.431	-0.141	0.000
C4	0.956	-1.030	0.000
H5	-2.131	0.697	0.000
H6	-1.813	-1.166	0.000
H7	1.991	-0.662	0.000
H8	0.788	-1.661	0.889
H9	0.788	-1.661	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2362	1.4605	1.5203	2.1996	2.2410	2.1514	2.1678	2.1678
O2	1.2362		2.3454	2.4149	2.6100	3.3304	2.5406	3.1353	3.1353
C3	1.4605	2.3454		2.5467	1.0924	1.0931	3.4614	2.8323	2.8323
C4	1.5203	2.4149	2.5467		3.5372	2.7717	1.0988	1.1032	1.1032
H5	2.1996	2.6100	1.0924	3.5372		1.8895	4.3407	3.8563	3.8563
H6	2.2410	3.3304	1.0931	2.7717	1.8895		3.8369	2.7925	2.7925
H7	2.1514	2.5406	3.4614	1.0988	4.3407	3.8369		1.7989	1.7989
H8	2.1678	3.1353	2.8323	1.1032	3.8563	2.7925	1.7989		1.7783
H9	2.1678	3.1353	2.8323	1.1032	3.8563	2.7925	1.7989	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.287	C1	C3	H6	122.041
C1	C4	H7	109.401	C1	C4	H8	110.429
C1	C4	H9	110.429	O2	C1	C3	120.631
O2	C1	C4	122.008	C3	C1	C4	117.361
H5	C3	H6	119.672	H7	C4	H8	109.569
H7	C4	H9	109.569	H8	C4	H9	107.415

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

using model chemistry: ROMP2/cc-pVDZ

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	0.110
2	O	-0.357
3	C	-0.038
4	C	-0.049
5	H	0.084
6	H	0.067
7	H	0.067
8	H	0.058
9	H	0.058

<r²>	77.592
(<r²>)^1/2	8.809

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

using model chemistry: ROMP2/cc-pVDZ

States and conformations

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