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	hartrees
Energy at 0K	-192.111186
Energy at 298.15K	-192.115738
HF Energy	-191.408694
Nuclear repulsion energy	111.986004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3135	2.96
2	A'	3190	3023	4.81
3	A'	3186	3019	6.11
4	A'	3071	2910	6.03
5	A'	1634	1548	59.98
6	A'	1509	1430	9.59
7	A'	1493	1415	23.45
8	A'	1435	1359	22.83
9	A'	1292	1224	61.55
10	A'	1088	1031	4.68
11	A'	945	895	5.81
12	A'	836	792	1.00
13	A'	537	509	13.71
14	A'	391	370	1.41
15	A"	3141	2976	12.99
16	A"	1498	1419	8.99
17	A"	1043	988	1.11
18	A"	619	587	38.15
19	A"	500	474	1.72
20	A"	338	320	0.05
21	A"	49	47	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.445	1.296	0.000
C3	-1.425	-0.085	0.000
C4	0.917	-1.058	0.000
H5	-2.092	0.765	0.000
H6	-1.837	-1.085	0.000
H7	1.953	-0.728	0.000
H8	0.732	-1.675	0.881
H9	0.732	-1.675	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2307	1.4444	1.5159	2.1806	2.2126	2.1405	2.1536	2.1536
O2	1.2307		2.3250	2.4011	2.5915	3.2978	2.5234	3.1123	3.1123
C3	1.4444	2.3250		2.5369	1.0802	1.0811	3.4390	2.8212	2.8212
C4	1.5159	2.4011	2.5369		3.5184	2.7545	1.0873	1.0917	1.0917
H5	2.1806	2.5915	1.0802	3.5184		1.8674	4.3112	3.8346	3.8346
H6	2.2126	3.2978	1.0811	2.7545	1.8674		3.8069	2.7793	2.7793
H7	2.1405	2.5234	3.4390	1.0873	4.3112	3.8069		1.7795	1.7795
H8	2.1536	3.1123	2.8212	1.0917	3.8346	2.7793	1.7795		1.7629
H9	2.1536	3.1123	2.8212	1.0917	3.8346	2.7793	1.7795	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.770	C1	C3	H6	121.684
C1	C4	H7	109.521	C1	C4	H8	110.300
C1	C4	H9	110.300	O2	C1	C3	120.504
O2	C1	C4	121.560	C3	C1	C4	117.936
H5	C3	H6	119.546	H7	C4	H8	109.503
H7	C4	H9	109.503	H8	C4	H9	107.686

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

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP

States and conformations

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