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	hartrees
Energy at 0K	-192.188315
Energy at 298.15K	-192.192936
HF Energy	-191.415287
Nuclear repulsion energy	112.895130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3166	1.29
2	A'	3224	3067	0.32
3	A'	3214	3058	5.02
4	A'	3088	2938	0.32
5	A'	2116	2014	1158.59
6	A'	1492	1419	18.04
7	A'	1481	1409	33.00
8	A'	1402	1334	50.16
9	A'	1280	1218	86.70
10	A'	1086	1033	6.64
11	A'	909	865	15.54
12	A'	832	792	2.35
13	A'	533	507	16.39
14	A'	383	365	2.23
15	A"	3161	3007	2.61
16	A"	1507	1434	8.92
17	A"	1055	1004	9.65
18	A"	713	678	33.99
19	A"	535	509	1.31
20	A"	274	261	0.01
21	A"	94	90	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.168	0.000
O2	0.299	1.326	0.000
C3	-1.404	-0.259	0.000
C4	1.019	-0.936	0.000
H5	-2.162	0.502	0.000
H6	-1.678	-1.298	0.000
H7	2.016	-0.516	0.000
H8	0.874	-1.564	0.877
H9	0.874	-1.564	-0.877

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1956	1.4675	1.5023	2.1878	2.2282	2.1287	2.1291	2.1291
O2	1.1956		2.3258	2.3739	2.5946	3.2849	2.5179	3.0742	3.0742
C3	1.4675	2.3258		2.5157	1.0742	1.0748	3.4297	2.7685	2.7685
C4	1.5023	2.3739	2.5157		3.4910	2.7208	1.0824	1.0880	1.0880
H5	2.1878	2.5946	1.0742	3.4910		1.8645	4.3003	3.7761	3.7761
H6	2.2282	3.2849	1.0748	2.7208	1.8645		3.7759	2.7119	2.7119
H7	2.1287	2.5179	3.4297	1.0824	4.3003	3.7759		1.7808	1.7808
H8	2.1291	3.0742	2.7685	1.0880	3.7761	2.7119	1.7808		1.7541
H9	2.1291	3.0742	2.7685	1.0880	3.7761	2.7119	1.7808	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	117.974	C1	C3	H6	121.663
C1	C4	H7	109.819	C1	C4	H8	109.518
C1	C4	H9	109.518	O2	C1	C3	121.362
O2	C1	C4	122.850	C3	C1	C4	115.788
H5	C3	H6	120.363	H7	C4	H8	110.260
H7	C4	H9	110.260	H8	C4	H9	107.429

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ

States and conformations

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