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	hartrees
Energy at 0K	-191.952285
Energy at 298.15K	-191.956935
HF Energy	-191.351056
Nuclear repulsion energy	111.633026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3153	4.36
2	A'	3233	3043	9.97
3	A'	3229	3039	1.60
4	A'	3110	2928	5.83
5	A'	1652	1555	42.24
6	A'	1535	1445	9.10
7	A'	1514	1425	19.52
8	A'	1451	1366	20.68
9	A'	1310	1233	59.39
10	A'	1091	1027	3.88
11	A'	953	897	4.83
12	A'	842	793	0.72
13	A'	528	497	16.11
14	A'	385	363	1.47
15	A"	3185	2998	14.81
16	A"	1537	1447	6.55
17	A"	1056	994	2.83
18	A"	694	653	34.07
19	A"	508	478	0.47
20	A"	367	345	0.03
21	A"	73	68	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.456	1.298	0.000
C3	-1.431	-0.074	0.000
C4	0.913	-1.068	0.000
H5	-2.086	0.784	0.000
H6	-1.859	-1.067	0.000
H7	1.948	-0.735	0.000
H8	0.729	-1.686	0.881
H9	0.729	-1.686	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2401	1.4476	1.5181	2.1822	2.2192	2.1368	2.1583	2.1583
O2	1.2401		2.3329	2.4099	2.5936	3.3094	2.5211	3.1230	3.1230
C3	1.4476	2.3329		2.5461	1.0800	1.0812	3.4425	2.8355	2.8355
C4	1.5181	2.4099	2.5461		3.5254	2.7724	1.0870	1.0914	1.0914
H5	2.1822	2.5936	1.0800	3.5254		1.8650	4.3104	3.8477	3.8477
H6	2.2192	3.3094	1.0812	2.7724	1.8650		3.8214	2.8035	2.8035
H7	2.1368	2.5211	3.4425	1.0870	4.3104	3.8214		1.7792	1.7792
H8	2.1583	3.1230	2.8355	1.0914	3.8477	2.8035	1.7792		1.7618
H9	2.1583	3.1230	2.8355	1.0914	3.8477	2.8035	1.7792	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.673	C1	C3	H6	122.031
C1	C4	H7	109.092	C1	C4	H8	110.535
C1	C4	H9	110.535	O2	C1	C3	120.259
O2	C1	C4	121.460	C3	C1	C4	118.281
H5	C3	H6	119.296	H7	C4	H8	109.513
H7	C4	H9	109.513	H8	C4	H9	107.631

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

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

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