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	hartrees
Energy at 0K	-191.427762
Energy at 298.15K	-191.432636
HF Energy	-191.427762
Nuclear repulsion energy	112.832931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3088	3.75
2	A'	3288	2987	6.85
3	A'	3271	2971	11.08
4	A'	3167	2876	9.51
5	A'	1617	1469	36.00
6	A'	1594	1448	11.06
7	A'	1547	1406	1.68
8	A'	1528	1388	13.31
9	A'	1339	1216	56.92
10	A'	1145	1040	2.41
11	A'	989	899	15.35
12	A'	874	794	0.12
13	A'	564	513	18.28
14	A'	408	371	3.21
15	A"	3218	2923	20.30
16	A"	1599	1452	7.59
17	A"	1121	1018	2.69
18	A"	757	688	35.90
19	A"	549	499	0.60
20	A"	429	389	0.20
21	A"	74	67	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.462	1.269	0.000
C3	-1.422	-0.046	0.000
C4	0.900	-1.069	0.000
H5	-2.060	0.815	0.000
H6	-1.859	-1.025	0.000
H7	1.932	-0.755	0.000
H8	0.712	-1.681	0.874
H9	0.712	-1.681	-0.874

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2154	1.4347	1.5112	2.1660	2.1964	2.1315	2.1460	2.1460
O2	1.2154		2.2971	2.3789	2.5619	3.2630	2.5021	3.0873	3.0873
C3	1.4347	2.2971		2.5377	1.0712	1.0720	3.4285	2.8272	2.8272
C4	1.5112	2.3789	2.5377		3.5087	2.7599	1.0787	1.0836	1.0836
H5	2.1660	2.5619	1.0712	3.5087		1.8504	4.2897	3.8312	3.8312
H6	2.1964	3.2630	1.0720	2.7599	1.8504		3.8012	2.7941	2.7941
H7	2.1315	2.5021	3.4285	1.0787	4.2897	3.8012		1.7638	1.7638
H8	2.1460	3.0873	2.8272	1.0836	3.8312	2.7941	1.7638		1.7482
H9	2.1460	3.0873	2.8272	1.0836	3.8312	2.7941	1.7638	1.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.907	C1	C3	H6	121.704
C1	C4	H7	109.648	C1	C4	H8	110.506
C1	C4	H9	110.506	O2	C1	C3	119.949
O2	C1	C4	121.114	C3	C1	C4	118.937
H5	C3	H6	119.389	H7	C4	H8	109.303
H7	C4	H9	109.303	H8	C4	H9	107.534

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

using model chemistry: HF/cc-pVQZ

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	0.308
2	O	-0.362
3	C	-0.245
4	C	-0.254
5	H	0.167
6	H	0.119
7	H	0.124
8	H	0.072
9	H	0.072

	x	y	z	Total
	-1.290	-2.691	0.000	2.984
CHELPG
AIM
ESP

	x	y	z
x	6.206	0.411	0.000
y	0.411	6.416	0.000
z	0.000	0.000	4.152

<r²>	75.961
(<r²>)^1/2	8.716

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

using model chemistry: HF/cc-pVQZ

States and conformations

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