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	hartrees
Energy at 0K	-192.311237
Energy at 298.15K	-192.315871
HF Energy	-192.311237
Nuclear repulsion energy	112.187549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3149	5.23
2	A'	3177	3045	9.02
3	A'	3166	3035	3.18
4	A'	3059	2932	4.35
5	A'	1643	1574	75.66
6	A'	1487	1425	17.74
7	A'	1466	1405	39.07
8	A'	1403	1344	38.93
9	A'	1282	1229	48.96
10	A'	1072	1027	4.33
11	A'	930	892	3.94
12	A'	836	801	2.30
13	A'	528	506	14.70
14	A'	382	367	1.98
15	A"	3125	2995	12.61
16	A"	1490	1428	11.60
17	A"	1032	989	6.77
18	A"	737	707	33.35
19	A"	510	489	2.11
20	A"	367	352	0.06
21	A"	63	60	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	0.912	-1.058	0.000
H5	-2.081	0.780	0.000
H6	-1.850	-1.076	0.000
H7	1.950	-0.728	0.000
H8	0.734	-1.684	0.880
H9	0.734	-1.684	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2271	1.4384	1.5119	2.1748	2.2176	2.1378	2.1604	2.1604
O2	1.2271		2.3150	2.3951	2.5775	3.2968	2.5183	3.1156	3.1156
C3	1.4384	2.3150		2.5294	1.0838	1.0850	3.4324	2.8267	2.8267
C4	1.5119	2.3951	2.5294		3.5122	2.7615	1.0893	1.0945	1.0945
H5	2.1748	2.5775	1.0838	3.5122		1.8702	4.3039	3.8429	3.8429
H6	2.2176	3.2968	1.0850	2.7615	1.8702		3.8155	2.7962	2.7962
H7	2.1378	2.5183	3.4324	1.0893	4.3039	3.8155		1.7795	1.7795
H8	2.1604	3.1156	2.8267	1.0945	3.8429	2.7962	1.7795		1.7605
H9	2.1604	3.1156	2.8267	1.0945	3.8429	2.7962	1.7795	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.469	C1	C3	H6	122.378
C1	C4	H7	109.471	C1	C4	H8	110.964
C1	C4	H9	110.964	O2	C1	C3	120.366
O2	C1	C4	121.615	C3	C1	C4	118.019
H5	C3	H6	119.153	H7	C4	H8	109.152
H7	C4	H9	109.152	H8	C4	H9	107.083

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

using model chemistry: PBE1PBE/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	0.268
2	O	-0.305
3	C	-0.438
4	C	-0.751
5	H	0.252
6	H	0.233
7	H	0.256
8	H	0.243
9	H	0.243

	x	y	z	Total
	-1.321	-2.634	0.000	2.947
CHELPG
AIM
ESP

	x	y	z
x	6.160	0.238	0.000
y	0.238	5.840	0.000
z	0.000	0.000	3.467

<r²>	76.381
(<r²>)^1/2	8.740

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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