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	hartrees
Energy at 0K	-192.328384
Energy at 298.15K	-192.333015
HF Energy	-192.328384
Nuclear repulsion energy	112.189805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3151	5.61
2	A'	3174	3046	9.65
3	A'	3165	3037	3.21
4	A'	3056	2933	4.57
5	A'	1639	1573	75.23
6	A'	1487	1427	17.60
7	A'	1466	1407	38.68
8	A'	1403	1346	38.59
9	A'	1281	1229	49.46
10	A'	1072	1029	4.42
11	A'	930	893	4.04
12	A'	834	801	2.37
13	A'	528	507	14.70
14	A'	383	368	1.97
15	A"	3122	2995	13.19
16	A"	1490	1430	11.55
17	A"	1032	990	6.75
18	A"	738	708	33.34
19	A"	510	490	2.07
20	A"	366	351	0.06
21	A"	62	59	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.446	1.291	0.000
C3	-1.420	-0.079	0.000
C4	0.911	-1.059	0.000
H5	-2.081	0.780	0.000
H6	-1.849	-1.075	0.000
H7	1.950	-0.730	0.000
H8	0.733	-1.684	0.880
H9	0.733	-1.684	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2272	1.4383	1.5119	2.1747	2.2172	2.1379	2.1604	2.1604
O2	1.2272		2.3151	2.3952	2.5779	3.2967	2.5186	3.1157	3.1157
C3	1.4383	2.3151		2.5290	1.0836	1.0848	3.4321	2.8262	2.8262
C4	1.5119	2.3952	2.5290		3.5118	2.7607	1.0892	1.0943	1.0943
H5	2.1747	2.5779	1.0836	3.5118		1.8698	4.3038	3.8423	3.8423
H6	2.2172	3.2967	1.0848	2.7607	1.8698		3.8146	2.7952	2.7952
H7	2.1379	2.5186	3.4321	1.0892	4.3038	3.8146		1.7793	1.7793
H8	2.1604	3.1157	2.8262	1.0943	3.8423	2.7952	1.7793		1.7601
H9	2.1604	3.1157	2.8262	1.0943	3.8423	2.7952	1.7793	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.485	C1	C3	H6	122.365
C1	C4	H7	109.485	C1	C4	H8	110.965
C1	C4	H9	110.965	O2	C1	C3	120.384
O2	C1	C4	121.617	C3	C1	C4	117.999
H5	C3	H6	119.150	H7	C4	H8	109.150
H7	C4	H9	109.150	H8	C4	H9	107.068

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

using model chemistry: HSEh1PBE/6-311G*

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	0.267
2	O	-0.303
3	C	-0.439
4	C	-0.749
5	H	0.252
6	H	0.233
7	H	0.255
8	H	0.242
9	H	0.242

	x	y	z	Total
	-1.323	-2.636	0.000	2.949
CHELPG
AIM
ESP

	x	y	z
x	6.169	0.236	0.000
y	0.236	5.849	0.000
z	0.000	0.000	3.469

<r²>	76.385
(<r²>)^1/2	8.740

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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