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	hartrees
Energy at 0K	-191.911977
Energy at 298.15K	-191.916617
HF Energy	-191.342231
Nuclear repulsion energy	111.471433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3143	3.98
2	A'	3188	3036	7.71
3	A'	3186	3034	2.31
4	A'	3071	2924	4.95
5	A'	1651	1572	43.70
6	A'	1526	1453	10.52
7	A'	1498	1426	26.13
8	A'	1446	1377	25.68
9	A'	1309	1246	56.36
10	A'	1088	1036	3.25
11	A'	951	906	4.20
12	A'	842	802	0.56
13	A'	530	504	15.82
14	A'	387	369	1.77
15	A"	3139	2990	12.92
16	A"	1527	1454	8.58
17	A"	1055	1005	4.14
18	A"	693	660	38.41
19	A"	509	485	1.03
20	A"	363	346	0.02
21	A"	76	72	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.455	1.298	0.000
C3	-1.432	-0.075	0.000
C4	0.915	-1.068	0.000
H5	-2.092	0.788	0.000
H6	-1.864	-1.072	0.000
H7	1.954	-0.730	0.000
H8	0.733	-1.690	0.886
H9	0.733	-1.690	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2404	1.4485	1.5186	2.1886	2.2260	2.1411	2.1648	2.1648
O2	1.2404		2.3333	2.4104	2.5973	3.3161	2.5225	3.1293	3.1293
C3	1.4485	2.3333		2.5483	1.0859	1.0873	3.4492	2.8425	2.8425
C4	1.5186	2.4104	2.5483		3.5332	2.7790	1.0932	1.0976	1.0976
H5	2.1886	2.5973	1.0859	3.5332		1.8739	4.3217	3.8605	3.8605
H6	2.2260	3.3161	1.0873	2.7790	1.8739		3.8339	2.8125	2.8125
H7	2.1411	2.5225	3.4492	1.0932	4.3217	3.8339		1.7885	1.7885
H8	2.1648	3.1293	2.8425	1.0976	3.8605	2.8125	1.7885		1.7713
H9	2.1648	3.1293	2.8425	1.0976	3.8605	2.8125	1.7885	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.738	C1	C3	H6	122.118
C1	C4	H7	109.042	C1	C4	H8	110.647
C1	C4	H9	110.647	O2	C1	C3	120.200
O2	C1	C4	121.447	C3	C1	C4	118.352
H5	C3	H6	119.144	H7	C4	H8	109.449
H7	C4	H9	109.449	H8	C4	H9	107.583

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)