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	hartrees
Energy at 0K	-35.527940
Energy at 298.15K	-35.532389
HF Energy	-35.032438
Nuclear repulsion energy	60.826106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3178	8.31
2	A'	3237	3073	11.93
3	A'	3210	3048	2.01
4	A'	3097	2940	1.98
5	A'	2128	2021	1164.42
6	A'	1496	1420	17.12
7	A'	1482	1407	33.26
8	A'	1425	1353	47.37
9	A'	1278	1213	105.76
10	A'	1083	1029	6.61
11	A'	905	859	13.27
12	A'	823	782	1.21
13	A'	525	498	15.68
14	A'	377	358	1.85
15	A"	3192	3031	13.85
16	A"	1501	1425	12.94
17	A"	1062	1008	12.88
18	A"	621	590	52.89
19	A"	506	481	22.79
20	A"	247	235	0.29
21	A"	86	82	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.174	0.000
O2	0.274	1.358	0.000
C3	-1.432	-0.300	0.000
C4	1.063	-0.932	0.000
H5	-2.221	0.456	0.000
H6	-1.690	-1.363	0.000
H7	2.063	-0.474	0.000
H8	0.932	-1.570	0.892
H9	0.932	-1.570	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2153	1.5083	1.5342	2.2389	2.2846	2.1627	2.1695	2.1695
O2	1.2153		2.3792	2.4221	2.6533	3.3560	2.5609	3.1307	3.1307
C3	1.5083	2.3792		2.5736	1.0933	1.0935	3.4992	2.8278	2.8278
C4	1.5342	2.4221	2.5736		3.5655	2.7871	1.0997	1.1045	1.1045
H5	2.2389	2.6533	1.0933	3.5655		1.8946	4.3841	3.8528	3.8528
H6	2.2846	3.3560	1.0935	2.7871	1.8946		3.8573	2.7781	2.7781
H7	2.1627	2.5609	3.4992	1.0997	4.3841	3.8573		1.8095	1.8095
H8	2.1695	3.1307	2.8278	1.1045	3.8528	2.7781	1.8095		1.7845
H9	2.1695	3.1307	2.8278	1.1045	3.8528	2.7781	1.8095	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	117.885	C1	C3	H6	122.023
C1	C4	H7	109.280	C1	C4	H8	109.525
C1	C4	H9	109.525	O2	C1	C3	121.380
O2	C1	C4	123.088	C3	C1	C4	115.532
H5	C3	H6	120.092	H7	C4	H8	110.362
H7	C4	H9	110.362	H8	C4	H9	107.765

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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