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	hartrees
Energy at 0K	-192.358521
Energy at 298.15K	-192.363157
HF Energy	-192.358521
Nuclear repulsion energy	112.367637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3151	2.04
2	A'	3167	3046	5.39
3	A'	3159	3039	2.03
4	A'	3051	2934	2.45
5	A'	1622	1560	81.51
6	A'	1469	1413	21.05
7	A'	1452	1396	32.13
8	A'	1388	1335	34.76
9	A'	1278	1230	45.43
10	A'	1065	1024	4.39
11	A'	927	891	4.45
12	A'	834	802	2.79
13	A'	527	507	14.21
14	A'	382	368	2.77
15	A"	3115	2996	6.39
16	A"	1470	1413	9.16
17	A"	1023	984	6.01
18	A"	757	728	28.06
19	A"	509	489	1.19
20	A"	356	342	0.11
21	A"	60	58	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.451	1.288	0.000
C3	-1.418	-0.073	0.000
C4	0.907	-1.060	0.000
H5	-2.074	0.787	0.000
H6	-1.845	-1.067	0.000
H7	1.946	-0.738	0.000
H8	0.718	-1.680	0.879
H9	0.718	-1.680	-0.879

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2283	1.4347	1.5079	2.1712	2.2076	2.1367	2.1492	2.1492
O2	1.2283		2.3114	2.3912	2.5738	3.2887	2.5177	3.1069	3.1069
C3	1.4347	2.3114		2.5259	1.0816	1.0824	3.4290	2.8140	2.8140
C4	1.5079	2.3912	2.5259		3.5068	2.7518	1.0873	1.0924	1.0924
H5	2.1712	2.5738	1.0816	3.5068		1.8688	4.2994	3.8282	3.8282
H6	2.2076	3.2887	1.0824	2.7518	1.8688		3.8048	2.7774	2.7774
H7	2.1367	2.5177	3.4290	1.0873	4.2994	3.8048		1.7799	1.7799
H8	2.1492	3.1069	2.8140	1.0924	3.8282	2.7774	1.7799		1.7573
H9	2.1492	3.1069	2.8140	1.0924	3.8282	2.7774	1.7799	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.611	C1	C3	H6	121.942
C1	C4	H7	109.776	C1	C4	H8	110.473
C1	C4	H9	110.473	O2	C1	C3	120.248
O2	C1	C4	121.501	C3	C1	C4	118.251
H5	C3	H6	119.447	H7	C4	H8	109.486
H7	C4	H9	109.486	H8	C4	H9	107.102

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

using model chemistry: HSEh1PBE/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	0.574
2	O	-0.654
3	C	-0.746
4	C	-0.540
5	H	0.328
6	H	0.343
7	H	0.212
8	H	0.241
9	H	0.241

	x	y	z	Total
	-1.360	-2.805	0.000	3.117
CHELPG
AIM
ESP

	x	y	z
x	7.141	0.171	0.000
y	0.171	6.862	0.000
z	0.000	0.000	4.670

<r²>	76.248
(<r²>)^1/2	8.732

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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