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	hartrees
Energy at 0K	-191.963422
Energy at 298.15K	-191.968091
HF Energy	-191.357647
Nuclear repulsion energy	111.104353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3164	2.98
2	A'	3187	3057	7.64
3	A'	3174	3045	2.22
4	A'	3065	2940	6.24
5	A'	1653	1586	54.38
6	A'	1479	1419	17.24
7	A'	1463	1403	21.80
8	A'	1401	1344	23.75
9	A'	1279	1227	51.56
10	A'	1067	1024	4.00
11	A'	926	889	4.92
12	A'	835	801	1.13
13	A'	523	502	15.63
14	A'	380	364	1.14
15	A"	3144	3016	12.63
16	A"	1480	1420	7.08
17	A"	1028	986	3.50
18	A"	700	672	28.02
19	A"	507	487	1.22
20	A"	365	350	0.02
21	A"	92	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.151	0.000
O2	0.421	1.313	0.000
C3	-1.435	-0.116	0.000
C4	0.945	-1.046	0.000
H5	-2.123	0.735	0.000
H6	-1.835	-1.137	0.000
H7	1.986	-0.689	0.000
H8	0.770	-1.675	0.892
H9	0.770	-1.675	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2360	1.4594	1.5250	2.2018	2.2418	2.1569	2.1733	2.1733
O2	1.2360		2.3426	2.4164	2.6092	3.3305	2.5415	3.1379	3.1379
C3	1.4594	2.3426		2.5546	1.0948	1.0960	3.4687	2.8434	2.8434
C4	1.5250	2.4164	2.5546		3.5472	2.7813	1.1009	1.1053	1.1053
H5	2.2018	2.6092	1.0948	3.5472		1.8935	4.3492	3.8694	3.8694
H6	2.2418	3.3305	1.0960	2.7813	1.8935		3.8475	2.8054	2.8054
H7	2.1569	2.5415	3.4687	1.1009	4.3492	3.8475		1.8020	1.8020
H8	2.1733	3.1379	2.8434	1.1053	3.8694	2.8054	1.8020		1.7832
H9	2.1733	3.1379	2.8434	1.1053	3.8694	2.8054	1.8020	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.400	C1	C3	H6	121.987
C1	C4	H7	109.386	C1	C4	H8	110.418
C1	C4	H9	110.418	O2	C1	C3	120.491
O2	C1	C4	121.785	C3	C1	C4	117.723
H5	C3	H6	119.613	H7	C4	H8	109.526
H7	C4	H9	109.526	H8	C4	H9	107.540

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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