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	hartrees
Energy at 0K	-192.451425
Energy at 298.15K	-192.456071
HF Energy	-192.451425
Nuclear repulsion energy	110.880937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3167	7.41
2	A'	3174	3054	13.32
3	A'	3171	3051	1.75
4	A'	3049	2933	6.98
5	A'	1532	1473	4.62
6	A'	1514	1457	23.12
7	A'	1454	1399	30.07
8	A'	1444	1390	31.02
9	A'	1305	1256	47.62
10	A'	1075	1034	4.59
11	A'	966	930	3.98
12	A'	834	802	2.39
13	A'	510	491	13.78
14	A'	384	370	2.19
15	A"	3117	2998	17.42
16	A"	1536	1477	11.17
17	A"	1063	1022	6.42
18	A"	800	769	37.30
19	A"	508	489	1.46
20	A"	403	388	0.10
21	A"	40	38	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
O2	0.596	1.260	0.000
C3	-1.429	0.075	0.000
C4	0.797	-1.164	0.000
H5	-1.990	1.003	0.000
H6	-1.969	-0.866	0.000
H7	1.862	-0.929	0.000
H8	0.562	-1.768	0.884
H9	0.562	-1.768	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2780	1.4300	1.5191	2.1734	2.2066	2.1422	2.1682	2.1682
O2	1.2780		2.3459	2.4324	2.5988	3.3318	2.5294	3.1554	3.1554
C3	1.4300	2.3459		2.5474	1.0841	1.0855	3.4411	2.8544	2.8544
C4	1.5191	2.4324	2.5474		3.5301	2.7819	1.0910	1.0966	1.0966
H5	2.1734	2.5988	1.0841	3.5301		1.8690	4.3098	3.8702	3.8702
H6	2.2066	3.3318	1.0855	2.7819	1.8690		3.8320	2.8295	2.8295
H7	2.1422	2.5294	3.4411	1.0910	4.3098	3.8320		1.7820	1.7820
H8	2.1682	3.1554	2.8544	1.0966	3.8702	2.8295	1.7820		1.7686
H9	2.1682	3.1554	2.8544	1.0966	3.8702	2.8295	1.7820	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.010	C1	C3	H6	122.023
C1	C4	H7	109.215	C1	C4	H8	110.945
C1	C4	H9	110.945	O2	C1	C3	119.957
O2	C1	C4	120.583	C3	C1	C4	119.460
H5	C3	H6	118.966	H7	C4	H8	109.098
H7	C4	H9	109.098	H8	C4	H9	107.492

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

using model chemistry: TPSSh/6-31G

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	0.321
2	O	-0.423
3	C	-0.273
4	C	-0.512
5	H	0.185
6	H	0.165
7	H	0.190
8	H	0.174
9	H	0.174

	x	y	z	Total
	-1.728	-2.654	0.000	3.167
CHELPG
AIM
ESP

	x	y	z
x	5.965	0.379	0.000
y	0.379	5.618	0.000
z	0.000	0.000	2.930

<r²>	77.510
(<r²>)^1/2	8.804

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

using model chemistry: TPSSh/6-31G

States and conformations

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