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	hartrees
Energy at 0K	-191.349113
Energy at 298.15K	-191.353914
HF Energy	-191.349113
Nuclear repulsion energy	112.521585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	2962	2.97
2	A'	3317	2855	1.74
3	A'	3309	2848	10.47
4	A'	3185	2741	6.94
5	A'	1960	1687	236.72
6	A'	1570	1351	21.38
7	A'	1556	1339	31.08
8	A'	1508	1298	26.85
9	A'	1358	1169	82.76
10	A'	1149	989	6.86
11	A'	988	850	5.78
12	A'	872	751	0.60
13	A'	568	489	22.34
14	A'	405	349	1.70
15	A"	3253	2800	17.52
16	A"	1575	1356	8.73
17	A"	1111	956	5.54
18	A"	648	558	31.34
19	A"	537	462	7.21
20	A"	330	284	0.03
21	A"	121	104	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.161	0.000
O2	0.340	1.308	0.000
C3	-1.424	-0.201	0.000
C4	1.001	-0.971	0.000
H5	-2.155	0.595	0.000
H6	-1.753	-1.231	0.000
H7	2.010	-0.564	0.000
H8	0.858	-1.601	0.881
H9	0.858	-1.601	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1961	1.4696	1.5111	2.1979	2.2379	2.1371	2.1486	2.1486
O2	1.1961		2.3212	2.3726	2.5942	3.2896	2.5092	3.0831	3.0831
C3	1.4696	2.3212		2.5451	1.0801	1.0808	3.4538	2.8187	2.8187
C4	1.5111	2.3726	2.5451		3.5231	2.7663	1.0874	1.0926	1.0926
H5	2.1979	2.5942	1.0801	3.5231		1.8693	4.3232	3.8306	3.8306
H6	2.2379	3.2896	1.0808	2.7663	1.8693		3.8214	2.7800	2.7800
H7	2.1371	2.5092	3.4538	1.0874	4.3232	3.8214		1.7826	1.7826
H8	2.1486	3.0831	2.8187	1.0926	3.8306	2.7800	1.7826		1.7617
H9	2.1486	3.0831	2.8187	1.0926	3.8306	2.7800	1.7826	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.290	C1	C3	H6	121.932
C1	C4	H7	109.578	C1	C4	H8	110.179
C1	C4	H9	110.179	O2	C1	C3	120.753
O2	C1	C4	121.989	C3	C1	C4	117.258
H5	C3	H6	119.778	H7	C4	H8	109.712
H7	C4	H9	109.712	H8	C4	H9	107.453

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

using model chemistry: ROHF/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	0.092
2	O	-0.320
3	C	-0.039
4	C	-0.035
5	H	0.076
6	H	0.060
7	H	0.060
8	H	0.053
9	H	0.053

	x	y	z	Total
	-1.039	-2.983	0.000	3.159
CHELPG
AIM
ESP

<r²>	76.426
(<r²>)^1/2	8.742

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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