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	hartrees
Energy at 0K	-191.943725
Energy at 298.15K	-191.948287
HF Energy	-191.382594
Nuclear repulsion energy	112.143172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3173	3.50
2	A'	3221	3061	7.34
3	A'	3206	3047	0.30
4	A'	3086	2932	0.62
5	A'	2116	2011	945.95
6	A'	1505	1430	14.11
7	A'	1483	1409	40.00
8	A'	1420	1350	54.73
9	A'	1275	1212	98.81
10	A'	1091	1037	6.67
11	A'	906	861	16.41
12	A'	820	780	2.01
13	A'	538	512	16.13
14	A'	386	367	1.54
15	A"	3170	3012	6.68
16	A"	1511	1436	12.49
17	A"	1059	1007	9.03
18	A"	655	622	39.52
19	A"	523	497	6.70
20	A"	264	251	0.01
21	A"	97	93	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.173	0.000
O2	0.295	1.332	0.000
C3	-1.417	-0.264	0.000
C4	1.032	-0.941	0.000
H5	-2.181	0.501	0.000
H6	-1.702	-1.309	0.000
H7	2.028	-0.503	0.000
H8	0.902	-1.574	0.882
H9	0.902	-1.574	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1957	1.4825	1.5180	2.2057	2.2563	2.1380	2.1548	2.1548
O2	1.1957		2.3401	2.3887	2.6114	3.3103	2.5241	3.0969	3.0969
C3	1.4825	2.3401		2.5401	1.0820	1.0827	3.4532	2.8050	2.8050
C4	1.5180	2.3887	2.5401		3.5217	2.7583	1.0883	1.0936	1.0936
H5	2.2057	2.6114	1.0820	3.5217		1.8725	4.3276	3.8196	3.8196
H6	2.2563	3.3103	1.0827	2.7583	1.8725		3.8161	2.7614	2.7614
H7	2.1380	2.5241	3.4532	1.0883	4.3276	3.8161		1.7874	1.7874
H8	2.1548	3.0969	2.8050	1.0936	3.8196	2.7614	1.7874		1.7632
H9	2.1548	3.0969	2.8050	1.0936	3.8196	2.7614	1.7874	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	117.805	C1	C3	H6	122.423
C1	C4	H7	109.119	C1	C4	H8	110.132
C1	C4	H9	110.132	O2	C1	C3	121.427
O2	C1	C4	122.899	C3	C1	C4	115.674
H5	C3	H6	119.772	H7	C4	H8	110.005
H7	C4	H9	110.005	H8	C4	H9	107.436

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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