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	hartrees
Energy at 0K	-190.674258
Energy at 298.15K	-190.678996
HF Energy	-190.275684
Nuclear repulsion energy	110.243455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3121	4.69
2	A'	3139	3017	3.29
3	A'	3128	3007	7.38
4	A'	3034	2916	4.78
5	A'	1556	1495	5.50
6	A'	1519	1460	10.42
7	A'	1454	1397	12.70
8	A'	1423	1368	28.18
9	A'	1246	1197	50.65
10	A'	1066	1024	2.93
11	A'	943	906	6.08
12	A'	787	757	1.23
13	A'	502	483	11.71
14	A'	393	378	1.11
15	A"	3094	2974	12.81
16	A"	1563	1502	9.26
17	A"	1084	1042	4.25
18	A"	741	712	37.81
19	A"	523	503	2.45
20	A"	421	404	0.17
21	A"	96	93	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.557	1.297	0.000
C3	-1.435	0.010	0.000
C4	0.834	-1.146	0.000
H5	-2.059	0.901	0.000
H6	-1.909	-0.970	0.000
H7	1.896	-0.874	0.000
H8	0.611	-1.749	0.892
H9	0.611	-1.749	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2775	1.4419	1.5395	2.1924	2.2113	2.1539	2.1828	2.1828
O2	1.2775		2.3719	2.4592	2.6458	3.3491	2.5509	3.1743	3.1743
C3	1.4419	2.3719		2.5474	1.0873	1.0878	3.4470	2.8419	2.8419
C4	1.5395	2.4592	2.5474		3.5443	2.7487	1.0964	1.0996	1.0996
H5	2.1924	2.6458	1.0873	3.5443		1.8762	4.3352	3.8656	3.8656
H6	2.2113	3.3491	1.0878	2.7487	1.8762		3.8061	2.7840	2.7840
H7	2.1539	2.5509	3.4470	1.0964	4.3352	3.8061		1.7928	1.7928
H8	2.1828	3.1743	2.8419	1.0996	3.8656	2.7840	1.7928		1.7848
H9	2.1828	3.1743	2.8419	1.0996	3.8656	2.7840	1.7928	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.531	C1	C3	H6	121.251
C1	C4	H7	108.426	C1	C4	H8	110.493
C1	C4	H9	110.493	O2	C1	C3	121.312
O2	C1	C4	121.336	C3	C1	C4	117.352
H5	C3	H6	119.218	H7	C4	H8	109.457
H7	C4	H9	109.457	H8	C4	H9	108.500

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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