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	hartrees
Energy at 0K	-192.302048
Energy at 298.15K	-192.306685
HF Energy	-192.111028
Nuclear repulsion energy	111.818793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3328	3.68
2	A'	3212	3212	7.69
3	A'	3206	3206	1.52
4	A'	3087	3087	3.62
5	A'	1697	1697	107.90
6	A'	1510	1510	10.78
7	A'	1495	1495	25.77
8	A'	1424	1424	26.98
9	A'	1291	1291	65.58
10	A'	1083	1083	5.10
11	A'	937	937	5.15
12	A'	829	829	1.57
13	A'	526	526	15.38
14	A'	385	385	1.77
15	A"	3158	3158	11.43
16	A"	1516	1516	7.79
17	A"	1043	1043	5.42
18	A"	723	723	31.00
19	A"	513	513	0.56
20	A"	359	359	0.05
21	A"	70	70	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.444	1.299	0.000
C3	-1.427	-0.088	0.000
C4	0.920	-1.059	0.000
H5	-2.090	0.766	0.000
H6	-1.847	-1.085	0.000
H7	1.953	-0.721	0.000
H8	0.739	-1.680	0.880
H9	0.739	-1.680	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2338	1.4466	1.5172	2.1798	2.2206	2.1377	2.1589	2.1589
O2	1.2338		2.3290	2.4053	2.5897	3.3062	2.5215	3.1202	3.1202
C3	1.4466	2.3290		2.5401	1.0807	1.0819	3.4394	2.8288	2.8288
C4	1.5172	2.4053	2.5401		3.5199	2.7669	1.0873	1.0922	1.0922
H5	2.1798	2.5897	1.0807	3.5199		1.8665	4.3082	3.8419	3.8419
H6	2.2206	3.3062	1.0819	2.7669	1.8665		3.8176	2.7955	2.7955
H7	2.1377	2.5215	3.4394	1.0873	4.3082	3.8176		1.7802	1.7802
H8	2.1589	3.1202	2.8288	1.0922	3.8419	2.7955	1.7802		1.7599
H9	2.1589	3.1202	2.8288	1.0922	3.8419	2.7955	1.7802	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.479	C1	C3	H6	122.191
C1	C4	H7	109.216	C1	C4	H8	110.602
C1	C4	H9	110.602	O2	C1	C3	120.453
O2	C1	C4	121.593	C3	C1	C4	117.954
H5	C3	H6	119.330	H7	C4	H8	109.526
H7	C4	H9	109.526	H8	C4	H9	107.343

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G**

States and conformations

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