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	hartrees
Energy at 0K	-192.431610
Energy at 298.15K	-192.436263
HF Energy	-192.178746
Nuclear repulsion energy	112.262372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3153	1.96
2	A'	3176	3047	2.77
3	A'	3170	3041	5.20
4	A'	3058	2934	3.09
5	A'	1664	1596	145.02
6	A'	1489	1429	16.44
7	A'	1476	1416	31.22
8	A'	1405	1348	28.70
9	A'	1282	1230	59.73
10	A'	1078	1034	5.97
11	A'	932	894	6.58
12	A'	827	794	2.38
13	A'	527	506	14.24
14	A'	386	370	2.36
15	A"	3117	2990	7.49
16	A"	1495	1435	8.23
17	A"	1038	996	4.98
18	A"	755	725	29.63
19	A"	515	494	0.84
20	A"	347	333	0.09
21	A"	66	63	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.436	1.296	0.000
C3	-1.421	-0.093	0.000
C4	0.921	-1.050	0.000
H5	-2.087	0.754	0.000
H6	-1.829	-1.091	0.000
H7	1.953	-0.717	0.000
H8	0.736	-1.669	0.878
H9	0.736	-1.669	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2282	1.4414	1.5106	2.1733	2.2090	2.1359	2.1475	2.1475
O2	1.2282		2.3192	2.3950	2.5806	3.2908	2.5201	3.1061	3.1061
C3	1.4414	2.3192		2.5301	1.0776	1.0785	3.4315	2.8123	2.8123
C4	1.5106	2.3950	2.5301		3.5074	2.7502	1.0845	1.0897	1.0897
H5	2.1733	2.5806	1.0776	3.5074		1.8638	4.2996	3.8227	3.8227
H6	2.2090	3.2908	1.0785	2.7502	1.8638		3.8005	2.7721	2.7721
H7	2.1359	2.5201	3.4315	1.0845	4.2996	3.8005		1.7767	1.7767
H8	2.1475	3.1061	2.8123	1.0897	3.8227	2.7721	1.7767		1.7552
H9	2.1475	3.1061	2.8123	1.0897	3.8227	2.7721	1.7767	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.546	C1	C3	H6	121.818
C1	C4	H7	109.691	C1	C4	H8	110.305
C1	C4	H9	110.305	O2	C1	C3	120.417
O2	C1	C4	121.623	C3	C1	C4	117.960
H5	C3	H6	119.636	H7	C4	H8	109.605
H7	C4	H9	109.605	H8	C4	H9	107.294

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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