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	hartrees
Energy at 0K	-191.357305
Energy at 298.15K	-191.362152
HF Energy	-191.357305
Nuclear repulsion energy	112.421123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3100	3.73
2	A'	3315	2998	7.04
3	A'	3298	2982	9.59
4	A'	3188	2882	11.71
5	A'	1618	1463	40.73
6	A'	1599	1446	11.19
7	A'	1549	1400	8.90
8	A'	1531	1384	7.30
9	A'	1349	1219	56.16
10	A'	1145	1035	1.92
11	A'	1003	906	13.45
12	A'	883	798	0.07
13	A'	562	508	17.92
14	A'	409	370	3.14
15	A"	3246	2935	20.69
16	A"	1603	1449	8.78
17	A"	1122	1015	2.15
18	A"	767	694	47.95
19	A"	546	494	0.53
20	A"	439	397	0.35
21	A"	58	52	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.139	0.000
O2	0.494	1.263	0.000
C3	-1.426	-0.011	0.000
C4	0.877	-1.094	0.000
H5	-2.041	0.870	0.000
H6	-1.893	-0.979	0.000
H7	1.917	-0.798	0.000
H8	0.679	-1.704	0.876
H9	0.679	-1.704	-0.876

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2279	1.4342	1.5128	2.1682	2.1985	2.1339	2.1507	2.1507
O2	1.2279		2.3047	2.3876	2.5660	3.2750	2.5044	3.0991	3.0991
C3	1.4342	2.3047		2.5452	1.0739	1.0748	3.4350	2.8406	2.8406
C4	1.5128	2.3876	2.5452		3.5173	2.7723	1.0815	1.0859	1.0859
H5	2.1682	2.5660	1.0739	3.5173		1.8546	4.2955	3.8462	3.8462
H6	2.1985	3.2750	1.0748	2.7723	1.8546		3.8145	2.8127	2.8127
H7	2.1339	2.5044	3.4350	1.0815	4.2955	3.8145		1.7665	1.7665
H8	2.1507	3.0991	2.8406	1.0859	3.8462	2.8127	1.7665		1.7528
H9	2.1507	3.0991	2.8406	1.0859	3.8462	2.8127	1.7665	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.943	C1	C3	H6	121.723
C1	C4	H7	109.557	C1	C4	H8	110.629
C1	C4	H9	110.629	O2	C1	C3	119.730
O2	C1	C4	120.832	C3	C1	C4	119.438
H5	C3	H6	119.334	H7	C4	H8	109.183
H7	C4	H9	109.183	H8	C4	H9	107.619

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

using model chemistry: HF/6-31+G**

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	0.252
2	O	-0.443
3	C	-0.187
4	C	-0.413
5	H	0.174
6	H	0.154
7	H	0.168
8	H	0.147
9	H	0.147

	x	y	z	Total
	-1.401	-2.767	0.000	3.101
CHELPG
AIM
ESP

	x	y	z
x	5.882	0.620	0.000
y	0.620	6.240	0.000
z	0.000	0.000	3.867

<r²>	76.506
(<r²>)^1/2	8.747

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

using model chemistry: HF/6-31+G**

States and conformations

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