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	hartrees
Energy at 0K	-191.163691
Energy at 298.15K	-191.168448
HF Energy	-191.038526
Nuclear repulsion energy	111.132229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3312	3.49
2	A'	3197	3197	2.76
3	A'	3186	3186	5.44
4	A'	3081	3081	2.49
5	A'	1567	1567	8.30
6	A'	1541	1541	21.12
7	A'	1496	1496	28.18
8	A'	1454	1454	32.62
9	A'	1251	1251	66.53
10	A'	1090	1090	5.68
11	A'	937	937	10.21
12	A'	800	800	1.63
13	A'	508	508	11.96
14	A'	397	397	1.60
15	A"	3141	3141	9.71
16	A"	1569	1569	11.37
17	A"	1087	1087	7.78
18	A"	776	776	38.58
19	A"	541	541	3.13
20	A"	409	409	0.11
21	A"	88	88	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.153	0.000
O2	0.493	1.310	0.000
C3	-1.423	-0.057	0.000
C4	0.876	-1.099	0.000
H5	-2.080	0.801	0.000
H6	-1.847	-1.052	0.000
H7	1.922	-0.794	0.000
H8	0.673	-1.708	0.886
H9	0.673	-1.708	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2575	1.4390	1.5285	2.1789	2.2060	2.1432	2.1689	2.1689
O2	1.2575		2.3547	2.4397	2.6236	3.3257	2.5439	3.1510	3.1510
C3	1.4390	2.3547		2.5242	1.0811	1.0814	3.4259	2.8115	2.8115
C4	1.5285	2.4397	2.5242		3.5143	2.7235	1.0900	1.0943	1.0943
H5	2.1789	2.6236	1.0811	3.5143		1.8679	4.3089	3.8291	3.8291
H6	2.2060	3.3257	1.0814	2.7235	1.8679		3.7784	2.7508	2.7508
H7	2.1432	2.5439	3.4259	1.0900	4.3089	3.7784		1.7838	1.7838
H8	2.1689	3.1510	2.8115	1.0943	3.8291	2.7508	1.7838		1.7726
H9	2.1689	3.1510	2.8115	1.0943	3.8291	2.7508	1.7838	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.995	C1	C3	H6	121.510
C1	C4	H7	108.711	C1	C4	H8	110.472
C1	C4	H9	110.472	O2	C1	C3	121.526
O2	C1	C4	121.948	C3	C1	C4	116.526
H5	C3	H6	119.495	H7	C4	H8	109.498
H7	C4	H9	109.498	H8	C4	H9	108.174

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/3-21G*

States and conformations

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