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	hartrees
Energy at 0K	-191.950201
Energy at 298.15K	-191.954791
HF Energy	-191.367835
Nuclear repulsion energy	111.587364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3200	2.48
2	A'	3214	3082	7.06
3	A'	3199	3068	0.41
4	A'	3069	2943	0.46
5	A'	2091	2005	1173.87
6	A'	1467	1407	25.33
7	A'	1449	1389	24.60
8	A'	1376	1319	52.05
9	A'	1263	1211	82.47
10	A'	1068	1024	7.55
11	A'	893	856	15.08
12	A'	823	790	1.82
13	A'	528	506	16.84
14	A'	379	364	2.30
15	A"	3157	3028	4.60
16	A"	1467	1407	8.10
17	A"	1032	990	8.64
18	A"	686	658	34.69
19	A"	525	503	1.39
20	A"	257	246	0.00
21	A"	115	110	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.170	0.000
O2	0.293	1.340	0.000
C3	-1.420	-0.271	0.000
C4	1.038	-0.939	0.000
H5	-2.195	0.496	0.000
H6	-1.694	-1.327	0.000
H7	2.044	-0.502	0.000
H8	0.897	-1.576	0.889
H9	0.897	-1.576	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2070	1.4872	1.5191	2.2195	2.2606	2.1510	2.1541	2.1541
O2	1.2070		2.3521	2.3983	2.6277	3.3264	2.5411	3.1077	3.1077
C3	1.4872	2.3521		2.5481	1.0903	1.0912	3.4717	2.8040	2.8040
C4	1.5191	2.3983	2.5481		3.5379	2.7600	1.0962	1.1022	1.1022
H5	2.2195	2.6277	1.0903	3.5379		1.8909	4.3547	3.8268	3.8268
H6	2.2606	3.3264	1.0912	2.7600	1.8909		3.8278	2.7505	2.7505
H7	2.1510	2.5411	3.4717	1.0962	4.3547	3.8278		1.8050	1.8050
H8	2.1541	3.1077	2.8040	1.1022	3.8268	2.7505	1.8050		1.7773
H9	2.1541	3.1077	2.8040	1.1022	3.8268	2.7505	1.8050	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.065	C1	C3	H6	121.753
C1	C4	H7	109.603	C1	C4	H8	109.497
C1	C4	H9	109.497	O2	C1	C3	121.281
O2	C1	C4	122.821	C3	C1	C4	115.898
H5	C3	H6	120.182	H7	C4	H8	110.375
H7	C4	H9	110.375	H8	C4	H9	107.459

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

using model chemistry: MP2/aug-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: MP2/aug-cc-pVDZ

States and conformations

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