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	hartrees
Energy at 0K	-191.330921
Energy at 298.15K	-191.335721
HF Energy	-191.330921
Nuclear repulsion energy	111.357263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3141	0.39
2	A'	3196	3027	2.54
3	A'	3184	3016	0.69
4	A'	3072	2910	0.98
5	A'	1566	1484	19.97
6	A'	1526	1446	13.29
7	A'	1490	1411	28.50
8	A'	1442	1365	38.32
9	A'	1273	1206	70.01
10	A'	1085	1028	4.64
11	A'	952	902	5.45
12	A'	825	781	1.37
13	A'	515	488	12.87
14	A'	400	379	1.85
15	A"	3132	2967	4.61
16	A"	1550	1468	14.43
17	A"	1078	1022	8.24
18	A"	795	753	36.21
19	A"	542	513	2.61
20	A"	427	404	0.00
21	A"	89	84	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.153	0.000
O2	0.484	1.311	0.000
C3	-1.418	-0.065	0.000
C4	0.879	-1.092	0.000
H5	-2.079	0.791	0.000
H6	-1.834	-1.064	0.000
H7	1.927	-0.785	0.000
H8	0.676	-1.701	0.887
H9	0.676	-1.701	-0.887

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2548	1.4351	1.5239	2.1746	2.2012	2.1429	2.1637	2.1637
O2	1.2548		2.3475	2.4349	2.6143	3.3184	2.5448	3.1458	3.1458
C3	1.4351	2.3475		2.5166	1.0818	1.0819	3.4216	2.8018	2.8018
C4	1.5239	2.4349	2.5166		3.5067	2.7137	1.0910	1.0953	1.0953
H5	2.1746	2.6143	1.0818	3.5067		1.8717	4.3045	3.8197	3.8197
H6	2.2012	3.3184	1.0819	2.7137	1.8717		3.7710	2.7376	2.7376
H7	2.1429	2.5448	3.4216	1.0910	4.3045	3.7710		1.7859	1.7859
H8	2.1637	3.1458	2.8018	1.0953	3.8197	2.7376	1.7859		1.7742
H9	2.1637	3.1458	2.8018	1.0953	3.8197	2.7376	1.7859	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.874	C1	C3	H6	121.346
C1	C4	H7	108.940	C1	C4	H8	110.326
C1	C4	H9	110.326	O2	C1	C3	121.410
O2	C1	C4	122.090	C3	C1	C4	116.500
H5	C3	H6	119.780	H7	C4	H8	109.535
H7	C4	H9	109.535	H8	C4	H9	108.165

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

using model chemistry: M06-2X/3-21G*

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	0.319
2	O	-0.448
3	C	-0.352
4	C	-0.640
5	H	0.236
6	H	0.211
7	H	0.236
8	H	0.219
9	H	0.219

	x	y	z	Total
	-1.462	-2.579	0.000	2.964
CHELPG
AIM
ESP

	x	y	z
x	5.316	0.340	0.000
y	0.340	5.098	0.000
z	0.000	0.000	2.630

<r²>	77.032
(<r²>)^1/2	8.777

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

using model chemistry: M06-2X/3-21G*

States and conformations

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