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	hartrees
Energy at 0K	-191.961407
Energy at 298.15K	-191.966002
HF Energy	-191.367980
Nuclear repulsion energy	111.684613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3240	2.39
2	A'	3220	3120	6.86
3	A'	3204	3106	0.41
4	A'	3074	2980	0.43
5	A'	2092	2027	1164.64
6	A'	1469	1423	25.70
7	A'	1451	1406	25.06
8	A'	1378	1335	52.61
9	A'	1265	1226	81.49
10	A'	1069	1036	7.48
11	A'	894	867	14.75
12	A'	825	800	1.79
13	A'	529	513	16.85
14	A'	380	368	2.30
15	A"	3163	3066	4.44
16	A"	1469	1424	8.18
17	A"	1034	1002	8.77
18	A"	688	667	34.56
19	A"	526	510	1.44
20	A"	256	249	0.00
21	A"	115	112	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.169	0.000
O2	0.294	1.339	0.000
C3	-1.419	-0.269	0.000
C4	1.036	-0.939	0.000
H5	-2.193	0.498	0.000
H6	-1.694	-1.324	0.000
H7	2.041	-0.503	0.000
H8	0.895	-1.575	0.888
H9	0.895	-1.575	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2064	1.4855	1.5173	2.2174	2.2584	2.1488	2.1519	2.1519
O2	1.2064		2.3502	2.3961	2.6256	3.3238	2.5385	3.1050	3.1050
C3	1.4855	2.3502		2.5455	1.0893	1.0903	3.4682	2.8015	2.8015
C4	1.5173	2.3961	2.5455		3.5345	2.7575	1.0953	1.1012	1.1012
H5	2.2174	2.6256	1.0893	3.5345		1.8891	4.3505	3.8234	3.8234
H6	2.2584	3.3238	1.0903	2.7575	1.8891		3.8244	2.7483	2.7483
H7	2.1488	2.5385	3.4682	1.0953	4.3505	3.8244		1.8032	1.8032
H8	2.1519	3.1050	2.8015	1.1012	3.8234	2.7483	1.8032		1.7756
H9	2.1519	3.1050	2.8015	1.1012	3.8234	2.7483	1.8032	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.081	C1	C3	H6	121.758
C1	C4	H7	109.606	C1	C4	H8	109.506
C1	C4	H9	109.506	O2	C1	C3	121.280
O2	C1	C4	122.801	C3	C1	C4	115.919
H5	C3	H6	120.161	H7	C4	H8	110.364
H7	C4	H9	110.364	H8	C4	H9	107.460

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

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