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	hartrees
Energy at 0K	-192.447775
Energy at 298.15K	-192.452236
HF Energy	-192.447775
Nuclear repulsion energy	111.649594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3157	5.78
2	A'	3093	3053	10.15
3	A'	3084	3043	4.82
4	A'	2975	2937	4.94
5	A'	1550	1530	81.48
6	A'	1445	1426	17.04
7	A'	1429	1410	28.68
8	A'	1357	1339	27.08
9	A'	1244	1228	51.10
10	A'	1043	1029	5.00
11	A'	910	898	4.51
12	A'	798	787	5.84
13	A'	515	508	12.06
14	A'	382	377	2.60
15	A"	3033	2994	11.43
16	A"	1447	1428	7.72
17	A"	994	982	4.85
18	A"	736	726	23.13
19	A"	484	478	1.18
20	A"	303	299	0.04
21	A"	39	38	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.468	1.296	0.000
C3	-1.424	-0.061	0.000
C4	0.899	-1.079	0.000
H5	-2.082	0.802	0.000
H6	-1.857	-1.057	0.000
H7	1.945	-0.772	0.000
H8	0.699	-1.699	0.881
H9	0.699	-1.699	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2388	1.4395	1.5216	2.1819	2.2145	2.1527	2.1638	2.1638
O2	1.2388		2.3286	2.4133	2.5976	3.3084	2.5416	3.1307	3.1307
C3	1.4395	2.3286		2.5362	1.0851	1.0865	3.4439	2.8231	2.8231
C4	1.5216	2.4133	2.5362		3.5245	2.7560	1.0905	1.0964	1.0964
H5	2.1819	2.5976	1.0851	3.5245		1.8731	4.3242	3.8430	3.8430
H6	2.2145	3.3084	1.0865	2.7560	1.8731		3.8132	2.7791	2.7791
H7	2.1527	2.5416	3.4439	1.0905	4.3242	3.8132		1.7858	1.7858
H8	2.1638	3.1307	2.8231	1.0964	3.8430	2.7791	1.7858		1.7629
H9	2.1638	3.1307	2.8231	1.0964	3.8430	2.7791	1.7858	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.701	C1	C3	H6	122.078
C1	C4	H7	109.562	C1	C4	H8	110.657
C1	C4	H9	110.657	O2	C1	C3	120.538
O2	C1	C4	121.388	C3	C1	C4	118.074
H5	C3	H6	119.221	H7	C4	H8	109.398
H7	C4	H9	109.398	H8	C4	H9	107.125

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.543
2	O	-0.669
3	C	-0.326
4	C	-0.267
5	H	0.155
6	H	0.142
7	H	0.129
8	H	0.147
9	H	0.147

	x	y	z	Total
	-1.407	-2.751	0.000	3.090
CHELPG
AIM
ESP

	x	y	z
x	7.487	0.135	0.000
y	0.135	7.117	0.000
z	0.000	0.000	4.743

<r²>	77.111
(<r²>)^1/2	8.781

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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