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	hartrees
Energy at 0K	-191.880906
Energy at 298.15K	-191.885495
HF Energy	-191.341461
Nuclear repulsion energy	112.165681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3173	2.52
2	A'	3251	3063	4.56
3	A'	3240	3052	0.68
4	A'	3113	2933	0.24
5	A'	2108	1986	773.46
6	A'	1529	1441	11.78
7	A'	1505	1418	31.72
8	A'	1443	1360	47.72
9	A'	1298	1223	102.04
10	A'	1103	1040	6.84
11	A'	920	867	14.30
12	A'	832	784	1.00
13	A'	539	508	16.78
14	A'	389	366	2.04
15	A"	3197	3012	4.95
16	A"	1536	1448	10.73
17	A"	1074	1012	10.47
18	A"	664	625	40.50
19	A"	531	500	3.97
20	A"	270	254	0.00
21	A"	104	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.168	0.000
O2	0.309	1.330	0.000
C3	-1.415	-0.248	0.000
C4	1.020	-0.951	0.000
H5	-2.173	0.524	0.000
H6	-1.713	-1.290	0.000
H7	2.020	-0.520	0.000
H8	0.883	-1.583	0.882
H9	0.883	-1.583	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2028	1.4754	1.5137	2.2021	2.2493	2.1337	2.1506	2.1506
O2	1.2028		2.3380	2.3890	2.6101	3.3096	2.5197	3.0977	3.0977
C3	1.4754	2.3380		2.5345	1.0818	1.0829	3.4460	2.8008	2.8008
C4	1.5137	2.3890	2.5345		3.5170	2.7541	1.0888	1.0941	1.0941
H5	2.2021	2.6101	1.0818	3.5170		1.8706	4.3209	3.8157	3.8157
H6	2.2493	3.3096	1.0829	2.7541	1.8706		3.8116	2.7581	2.7581
H7	2.1337	2.5197	3.4460	1.0888	4.3209	3.8116		1.7890	1.7890
H8	2.1506	3.0977	2.8008	1.0941	3.8157	2.7581	1.7890		1.7645
H9	2.1506	3.0977	2.8008	1.0941	3.8157	2.7581	1.7890	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.077	C1	C3	H6	122.352
C1	C4	H7	109.052	C1	C4	H8	110.071
C1	C4	H9	110.071	O2	C1	C3	121.284
O2	C1	C4	122.746	C3	C1	C4	115.970
H5	C3	H6	119.571	H7	C4	H8	110.076
H7	C4	H9	110.076	H8	C4	H9	107.485

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3COCH2 (Acetonyl radical)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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