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	hartrees
Energy at 0K	-35.045313
Energy at 298.15K	-35.050110
HF Energy	-35.045313
Nuclear repulsion energy	61.470365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3094	9.00
2	A'	3306	2987	18.36
3	A'	3303	2984	9.31
4	A'	3193	2884	17.25
5	A'	1611	1455	10.64
6	A'	1603	1448	36.08
7	A'	1547	1397	11.65
8	A'	1511	1365	2.64
9	A'	1328	1200	55.76
10	A'	1134	1025	2.43
11	A'	989	894	13.83
12	A'	871	787	0.02
13	A'	552	498	18.27
14	A'	400	361	2.50
15	A"	3254	2940	33.80
16	A"	1612	1456	7.77
17	A"	1118	1010	1.07
18	A"	728	658	48.23
19	A"	536	484	0.62
20	A"	440	397	0.25
21	A"	58	52	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.141	0.000
O2	0.486	1.275	0.000
C3	-1.436	-0.023	0.000
C4	0.892	-1.094	0.000
H5	-2.060	0.853	0.000
H6	-1.895	-0.998	0.000
H7	1.931	-0.788	0.000
H8	0.699	-1.706	0.878
H9	0.699	-1.706	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2341	1.4450	1.5233	2.1794	2.2104	2.1427	2.1611	2.1611
O2	1.2341		2.3193	2.4038	2.5806	3.2915	2.5192	3.1152	3.1152
C3	1.4450	2.3193		2.5618	1.0760	1.0770	3.4521	2.8564	2.8564
C4	1.5233	2.4038	2.5618		3.5359	2.7880	1.0828	1.0872	1.0872
H5	2.1794	2.5806	1.0760	3.5359		1.8581	4.3149	3.8641	3.8641
H6	2.2104	3.2915	1.0770	2.7880	1.8581		3.8309	2.8284	2.8284
H7	2.1427	2.5192	3.4521	1.0828	4.3149	3.8309		1.7686	1.7686
H8	2.1611	3.1152	2.8564	1.0872	3.8641	2.8284	1.7686		1.7554
H9	2.1611	3.1152	2.8564	1.0872	3.8641	2.8284	1.7686	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.930	C1	C3	H6	121.752
C1	C4	H7	109.450	C1	C4	H8	110.654
C1	C4	H9	110.654	O2	C1	C3	119.721
O2	C1	C4	120.975	C3	C1	C4	119.304
H5	C3	H6	119.318	H7	C4	H8	109.188
H7	C4	H9	109.188	H8	C4	H9	107.668

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

using model chemistry: HF/CEP-121G*

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	0.421
2	O	-0.325
3	C	-0.429
4	C	-0.629
5	H	0.207
6	H	0.203
7	H	0.203
8	H	0.174
9	H	0.174

	x	y	z	Total
	-1.337	-2.673	0.000	2.989
CHELPG
AIM
ESP

	x	y	z
x	5.762	0.582	0.000
y	0.582	6.022	0.000
z	0.000	0.000	3.633

<r²>	65.184
(<r²>)^1/2	8.074

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

using model chemistry: HF/CEP-121G*

States and conformations

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