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	hartrees
Energy at 0K	-192.055812
Energy at 298.15K	-192.060514
HF Energy	-191.363580
Nuclear repulsion energy	111.965450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3141	1.53
2	A'	3209	3034	5.11
3	A'	3202	3027	0.94
4	A'	3092	2923	2.94
5	A'	1677	1586	56.95
6	A'	1504	1422	10.04
7	A'	1479	1399	25.74
8	A'	1424	1347	24.50
9	A'	1289	1218	56.49
10	A'	1082	1023	3.50
11	A'	936	885	4.75
12	A'	836	790	0.83
13	A'	523	495	15.68
14	A'	379	358	1.75
15	A"	3163	2991	8.10
16	A"	1510	1427	6.82
17	A"	1046	989	5.00
18	A"	724	685	30.64
19	A"	517	488	0.80
20	A"	377	356	0.06
21	A"	92	87	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.152	0.000
O2	0.430	1.300	0.000
C3	-1.426	-0.102	0.000
C4	0.930	-1.048	0.000
H5	-2.102	0.742	0.000
H6	-1.827	-1.108	0.000
H7	1.963	-0.704	0.000
H8	0.751	-1.670	0.881
H9	0.751	-1.670	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2257	1.4482	1.5182	2.1830	2.2192	2.1416	2.1586	2.1586
O2	1.2257		2.3257	2.4007	2.5919	3.3000	2.5234	3.1143	3.1143
C3	1.4482	2.3257		2.5385	1.0818	1.0827	3.4418	2.8236	2.8236
C4	1.5182	2.4007	2.5385		3.5208	2.7576	1.0888	1.0932	1.0932
H5	2.1830	2.5919	1.0818	3.5208		1.8706	4.3144	3.8384	3.8384
H6	2.2192	3.3000	1.0827	2.7576	1.8706		3.8114	2.7820	2.7820
H7	2.1416	2.5234	3.4418	1.0888	4.3144	3.8114		1.7826	1.7826
H8	2.1586	3.1143	2.8236	1.0932	3.8384	2.7820	1.7826		1.7626
H9	2.1586	3.1143	2.8236	1.0932	3.8384	2.7820	1.7826	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.551	C1	C3	H6	121.863
C1	C4	H7	109.363	C1	C4	H8	110.446
C1	C4	H9	110.446	O2	C1	C3	120.632
O2	C1	C4	121.705	C3	C1	C4	117.662
H5	C3	H6	119.586	H7	C4	H8	109.557
H7	C4	H9	109.557	H8	C4	H9	107.443

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

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

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