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	hartrees
Energy at 0K	-191.527003
Energy at 298.15K	-191.531335
HF Energy	-191.527003
Nuclear repulsion energy	112.574207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3155	0.65
2	A'	3092	3063	1.31
3	A'	3065	3036	1.54
4	A'	2970	2942	0.27
5	A'	1585	1571	88.22
6	A'	1412	1399	53.39
7	A'	1378	1365	30.53
8	A'	1321	1308	47.73
9	A'	1251	1240	9.14
10	A'	1020	1011	3.48
11	A'	902	894	1.39
12	A'	830	823	5.17
13	A'	510	505	13.49
14	A'	369	366	3.10
15	A"	3040	3012	1.09
16	A"	1389	1376	11.33
17	A"	971	962	10.58
18	A"	742	735	22.79
19	A"	474	469	2.36
20	A"	231	229	0.01
21	A"	33	33	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.139	0.000
O2	0.466	1.283	0.000
C3	-1.407	-0.058	0.000
C4	0.885	-1.064	0.000
H5	-2.052	0.822	0.000
H6	-1.851	-1.055	0.000
H7	1.935	-0.753	0.000
H8	0.686	-1.691	0.883
H9	0.686	-1.691	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2350	1.4205	1.4940	2.1626	2.2034	2.1309	2.1449	2.1449
O2	1.2350		2.3033	2.3847	2.5599	3.2923	2.5108	3.1103	3.1103
C3	1.4205	2.3033		2.5029	1.0911	1.0923	3.4134	2.7977	2.7977
C4	1.4940	2.3847	2.5029		3.4906	2.7361	1.0955	1.1006	1.1006
H5	2.1626	2.5599	1.0911	3.4906		1.8883	4.2870	3.8201	3.8201
H6	2.2034	3.2923	1.0923	2.7361	1.8883		3.7984	2.7608	2.7608
H7	2.1309	2.5108	3.4134	1.0955	4.2870	3.7984		1.7941	1.7941
H8	2.1449	3.1103	2.7977	1.1006	3.8201	2.7608	1.7941		1.7654
H9	2.1449	3.1103	2.7977	1.1006	3.8201	2.7608	1.7941	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.276	C1	C3	H6	121.994
C1	C4	H7	109.795	C1	C4	H8	110.606
C1	C4	H9	110.606	O2	C1	C3	120.146
O2	C1	C4	121.520	C3	C1	C4	118.334
H5	C3	H6	119.730	H7	C4	H8	109.564
H7	C4	H9	109.564	H8	C4	H9	106.650

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

using model chemistry: LSDA/aug-cc-pVTZ

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	0.611
2	O	-0.656
3	C	-0.636
4	C	-0.538
5	H	0.273
6	H	0.297
7	H	0.190
8	H	0.230
9	H	0.230

	x	y	z	Total
	-1.390	-2.828	0.000	3.152
CHELPG
AIM
ESP

	x	y	z
x	7.654	0.128	0.000
y	0.128	7.243	0.000
z	0.000	0.000	4.877

<r²>	75.929
(<r²>)^1/2	8.714

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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