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	hartrees
Energy at 0K	-190.623035
Energy at 298.15K	-190.627792
HF Energy	-190.273231
Nuclear repulsion energy	111.272502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3178	2.45
2	A'	3208	3062	4.16
3	A'	3203	3057	3.19
4	A'	3095	2954	1.12
5	A'	1604	1531	18.60
6	A'	1568	1497	12.42
7	A'	1499	1431	6.99
8	A'	1460	1393	35.17
9	A'	1218	1163	76.49
10	A'	1102	1052	9.22
11	A'	869	829	35.39
12	A'	769	734	2.34
13	A'	521	497	11.43
14	A'	397	379	3.13
15	A"	3165	3021	7.22
16	A"	1582	1510	11.49
17	A"	1111	1060	8.39
18	A"	727	694	38.71
19	A"	565	540	4.27
20	A"	364	347	0.11
21	A"	118	112	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.171	0.000
O2	0.392	1.335	0.000
C3	-1.424	-0.170	0.000
C4	0.959	-1.029	0.000
H5	-2.154	0.629	0.000
H6	-1.758	-1.200	0.000
H7	1.983	-0.650	0.000
H8	0.792	-1.647	0.889
H9	0.792	-1.647	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2276	1.4641	1.5363	2.2021	2.2297	2.1461	2.1731	2.1731
O2	1.2276		2.3582	2.4307	2.6420	3.3237	2.5435	3.1368	3.1368
C3	1.4641	2.3582		2.5328	1.0824	1.0826	3.4401	2.8069	2.8069
C4	1.5363	2.4307	2.5328		3.5269	2.7228	1.0916	1.0955	1.0955
H5	2.2021	2.6420	1.0824	3.5269		1.8708	4.3299	3.8270	3.8270
H6	2.2297	3.3237	1.0826	2.7228	1.8708		3.7813	2.7373	2.7373
H7	2.1461	2.5435	3.4401	1.0916	4.3299	3.7813		1.7896	1.7896
H8	2.1731	3.1368	2.8069	1.0955	3.8270	2.7373	1.7896		1.7777
H9	2.1731	3.1368	2.8069	1.0955	3.8270	2.7373	1.7896	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.942	C1	C3	H6	121.493
C1	C4	H7	108.313	C1	C4	H8	110.203
C1	C4	H9	110.203	O2	C1	C3	122.103
O2	C1	C4	122.756	C3	C1	C4	115.141
H5	C3	H6	119.565	H7	C4	H8	109.827
H7	C4	H9	109.827	H8	C4	H9	108.465

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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