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	hartrees
Energy at 0K	-191.955284
Energy at 298.15K	-191.959987
HF Energy	-191.357708
Nuclear repulsion energy	111.754958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3140	2.24
2	A'	3228	3035	5.94
3	A'	3211	3019	1.29
4	A'	3098	2913	2.35
5	A'	1909	1795	324.59
6	A'	1479	1391	21.13
7	A'	1466	1378	27.38
8	A'	1404	1320	36.86
9	A'	1275	1199	78.23
10	A'	1080	1015	6.97
11	A'	912	858	10.08
12	A'	837	787	0.61
13	A'	535	503	17.47
14	A'	382	360	1.42
15	A"	3180	2990	8.66
16	A"	1484	1396	8.12
17	A"	1044	982	6.75
18	A"	697	655	30.27
19	A"	532	500	1.20
20	A"	341	320	0.04
21	A"	107	101	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.165	0.000
O2	0.346	1.321	0.000
C3	-1.425	-0.199	0.000
C4	0.998	-0.985	0.000
H5	-2.161	0.608	0.000
H6	-1.760	-1.240	0.000
H7	2.019	-0.580	0.000
H8	0.847	-1.619	0.889
H9	0.847	-1.619	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2074	1.4712	1.5226	2.2059	2.2518	2.1518	2.1655	2.1655
O2	1.2074		2.3350	2.3967	2.6069	3.3161	2.5323	3.1125	3.1125
C3	1.4712	2.3350		2.5479	1.0919	1.0929	3.4652	2.8229	2.8229
C4	1.5226	2.3967	2.5479		3.5380	2.7702	1.0977	1.1026	1.1026
H5	2.2059	2.6069	1.0919	3.5380		1.8906	4.3452	3.8464	3.8464
H6	2.2518	3.3161	1.0929	2.7702	1.8906		3.8359	2.7801	2.7801
H7	2.1518	2.5323	3.4652	1.0977	4.3452	3.8359		1.8011	1.8011
H8	2.1655	3.1125	2.8229	1.1026	3.8464	2.7801	1.8011		1.7781
H9	2.1655	3.1125	2.8229	1.1026	3.8464	2.7801	1.8011	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.014	C1	C3	H6	122.154
C1	C4	H7	109.335	C1	C4	H8	110.125
C1	C4	H9	110.125	O2	C1	C3	120.999
O2	C1	C4	122.356	C3	C1	C4	116.645
H5	C3	H6	119.832	H7	C4	H8	109.881
H7	C4	H9	109.881	H8	C4	H9	107.474

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

using model chemistry: MP3=FULL/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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All results from a given calculation for CH3COCH2 (Acetonyl radical)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

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