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	hartrees
Energy at 0K	-191.926185
Energy at 298.15K	-191.930851
HF Energy	-191.342438
Nuclear repulsion energy	111.635071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3139	3.67
2	A'	3193	3033	8.29
3	A'	3191	3031	0.93
4	A'	3076	2922	4.55
5	A'	1660	1577	46.93
6	A'	1528	1451	10.21
7	A'	1500	1425	27.45
8	A'	1450	1377	26.32
9	A'	1313	1247	55.69
10	A'	1091	1037	3.39
11	A'	955	907	3.81
12	A'	847	804	0.53
13	A'	533	506	15.98
14	A'	389	370	1.78
15	A"	3145	2987	12.20
16	A"	1529	1452	8.81
17	A"	1059	1006	4.35
18	A"	702	667	38.31
19	A"	514	488	0.94
20	A"	372	354	0.05
21	A"	76	72	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.456	1.295	0.000
C3	-1.430	-0.072	0.000
C4	0.912	-1.068	0.000
H5	-2.088	0.791	0.000
H6	-1.863	-1.068	0.000
H7	1.951	-0.732	0.000
H8	0.729	-1.689	0.885
H9	0.729	-1.689	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2382	1.4459	1.5163	2.1862	2.2228	2.1389	2.1624	2.1624
O2	1.2382		2.3292	2.4061	2.5939	3.3114	2.5187	3.1249	3.1249
C3	1.4459	2.3292		2.5444	1.0854	1.0867	3.4449	2.8390	2.8390
C4	1.5163	2.4061	2.5444		3.5291	2.7748	1.0925	1.0970	1.0970
H5	2.1862	2.5939	1.0854	3.5291		1.8730	4.3172	3.8565	3.8565
H6	2.2228	3.3114	1.0867	2.7748	1.8730		3.8293	2.8085	2.8085
H7	2.1389	2.5187	3.4449	1.0925	4.3172	3.8293		1.7873	1.7873
H8	2.1624	3.1249	2.8390	1.0970	3.8565	2.8085	1.7873		1.7700
H9	2.1624	3.1249	2.8390	1.0970	3.8565	2.8085	1.7873	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.767	C1	C3	H6	122.087
C1	C4	H7	109.067	C1	C4	H8	110.657
C1	C4	H9	110.657	O2	C1	C3	120.206
O2	C1	C4	121.416	C3	C1	C4	118.377
H5	C3	H6	119.146	H7	C4	H8	109.434
H7	C4	H9	109.434	H8	C4	H9	107.566

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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