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	hartrees
Energy at 0K	-191.360548
Energy at 298.15K	-191.365363
HF Energy	-191.360548
Nuclear repulsion energy	112.452054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3434	3.71
2	A'	3311	3311	1.97
3	A'	3296	3296	13.43
4	A'	3174	3174	6.82
5	A'	1919	1919	251.37
6	A'	1574	1574	23.44
7	A'	1557	1557	24.56
8	A'	1508	1508	28.03
9	A'	1360	1360	78.86
10	A'	1147	1147	6.96
11	A'	988	988	6.05
12	A'	871	871	0.52
13	A'	565	565	22.02
14	A'	405	405	2.66
15	A"	3236	3236	17.60
16	A"	1573	1573	7.84
17	A"	1108	1108	4.69
18	A"	667	667	41.65
19	A"	546	546	5.58
20	A"	322	322	0.00
21	A"	122	122	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.159	0.000
O2	0.344	1.308	0.000
C3	-1.426	-0.195	0.000
C4	1.000	-0.975	0.000
H5	-2.155	0.600	0.000
H6	-1.754	-1.223	0.000
H7	2.009	-0.572	0.000
H8	0.852	-1.603	0.880
H9	0.852	-1.603	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1994	1.4696	1.5118	2.1994	2.2335	2.1377	2.1458	2.1458
O2	1.1994		2.3226	2.3751	2.5974	3.2881	2.5115	3.0830	3.0830
C3	1.4696	2.3226		2.5485	1.0782	1.0791	3.4556	2.8190	2.8190
C4	1.5118	2.3751	2.5485		3.5259	2.7658	1.0857	1.0914	1.0914
H5	2.1994	2.5974	1.0782	3.5259		1.8663	4.3253	3.8296	3.8296
H6	2.2335	3.2881	1.0791	2.7658	1.8663		3.8189	2.7772	2.7772
H7	2.1377	2.5115	3.4556	1.0857	4.3253	3.8189		1.7814	1.7814
H8	2.1458	3.0830	2.8190	1.0914	3.8296	2.7772	1.7814		1.7606
H9	2.1458	3.0830	2.8190	1.0914	3.8296	2.7772	1.7814	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.558	C1	C3	H6	121.653
C1	C4	H7	109.682	C1	C4	H8	109.981
C1	C4	H9	109.981	O2	C1	C3	120.623
O2	C1	C4	121.908	C3	C1	C4	117.469
H5	C3	H6	119.789	H7	C4	H8	109.822
H7	C4	H9	109.822	H8	C4	H9	107.525

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

using model chemistry: ROHF/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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Number	Element	Mulliken
1	C	0.215
2	O	-0.751
3	C	0.715
4	C	0.332
5	H	-0.225
6	H	-0.288
7	H	-0.098
8	H	0.050
9	H	0.050

	x	y	z	Total
	-1.118	-3.221	0.000	3.409
CHELPG
AIM
ESP

<r²>	76.647
(<r²>)^1/2	8.755

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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