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	hartrees
Energy at 0K	-192.020474
Energy at 298.15K	-192.024967
HF Energy	-191.367878
Nuclear repulsion energy	110.811146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3266	3144
2	A'	3145	3027
3	A'	3142	3024
4	A'	3023	2910
5	A'	1602	1542
6	A'	1463	1408
7	A'	1446	1392
8	A'	1377	1325
9	A'	1267	1220
10	A'	1052	1012
11	A'	915	881
12	A'	824	793
13	A'	514	495
14	A'	375	361
15	A"	3097	2981
16	A"	1459	1404
17	A"	1009	971
18	A"	716	689
19	A"	495	476
20	A"	343	330
21	A"	23	22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.433	1.314	0.000
C3	-1.440	-0.103	0.000
C4	0.940	-1.056	0.000
H5	-2.122	0.753	0.000
H6	-1.846	-1.121	0.000
H7	1.984	-0.705	0.000
H8	0.757	-1.683	0.893
H9	0.757	-1.683	-0.893

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2448	1.4612	1.5267	2.2069	2.2391	2.1591	2.1721	2.1721
O2	1.2448		2.3487	2.4234	2.6161	3.3350	2.5454	3.1435	3.1435
C3	1.4612	2.3487		2.5634	1.0951	1.0957	3.4761	2.8490	2.8490
C4	1.5267	2.4234	2.5634		3.5567	2.7864	1.1013	1.1060	1.1060
H5	2.2069	2.6161	1.0951	3.5567		1.8946	4.3571	3.8755	3.8755
H6	2.2391	3.3350	1.0957	2.7864	1.8946		3.8520	2.8080	2.8080
H7	2.1591	2.5454	3.4761	1.1013	4.3571	3.8520		1.8052	1.8052
H8	2.1721	3.1435	2.8490	1.1060	3.8755	2.8080	1.8052		1.7850
H9	2.1721	3.1435	2.8490	1.1060	3.8755	2.8080	1.8052	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.683	C1	C3	H6	121.598
C1	C4	H7	109.418	C1	C4	H8	110.160
C1	C4	H9	110.160	O2	C1	C3	120.234
O2	C1	C4	121.616	C3	C1	C4	118.151
H5	C3	H6	119.719	H7	C4	H8	109.737
H7	C4	H9	109.737	H8	C4	H9	107.607

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

using model chemistry: CCSD(T)/aug-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: CCSD(T)/aug-cc-pVDZ

States and conformations

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