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	hartrees
Energy at 0K	-192.451241
Energy at 298.15K	-192.455857
HF Energy	-192.451241
Nuclear repulsion energy	112.009688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3151	3.12
2	A'	3202	3046	5.67
3	A'	3190	3035	2.39
4	A'	3075	2926	3.15
5	A'	1649	1569	62.00
6	A'	1489	1417	15.70
7	A'	1472	1401	27.51
8	A'	1405	1337	34.11
9	A'	1287	1224	51.34
10	A'	1072	1020	3.53
11	A'	933	888	3.49
12	A'	836	795	2.01
13	A'	524	499	14.87
14	A'	381	363	2.29
15	A"	3149	2996	9.28
16	A"	1493	1420	9.43
17	A"	1029	979	7.43
18	A"	743	707	30.55
19	A"	509	484	1.00
20	A"	371	353	0.08
21	A"	55	52	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.462	1.288	0.000
C3	-1.424	-0.062	0.000
C4	0.902	-1.071	0.000
H5	-2.072	0.806	0.000
H6	-1.865	-1.052	0.000
H7	1.942	-0.749	0.000
H8	0.715	-1.693	0.881
H9	0.715	-1.693	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2331	1.4386	1.5138	2.1748	2.2157	2.1377	2.1592	2.1592
O2	1.2331		2.3189	2.3998	2.5793	3.2999	2.5177	3.1183	3.1183
C3	1.4386	2.3189		2.5352	1.0830	1.0842	3.4352	2.8300	2.8300
C4	1.5138	2.3998	2.5352		3.5166	2.7665	1.0891	1.0939	1.0939
H5	2.1748	2.5793	1.0830	3.5166		1.8697	4.3044	3.8450	3.8450
H6	2.2157	3.2999	1.0842	2.7665	1.8697		3.8188	2.7998	2.7998
H7	2.1377	2.5177	3.4352	1.0891	4.3044	3.8188		1.7812	1.7812
H8	2.1592	3.1183	2.8300	1.0939	3.8450	2.7998	1.7812		1.7611
H9	2.1592	3.1183	2.8300	1.0939	3.8450	2.7998	1.7812	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.510	C1	C3	H6	122.244
C1	C4	H7	109.342	C1	C4	H8	110.762
C1	C4	H9	110.762	O2	C1	C3	120.251
O2	C1	C4	121.431	C3	C1	C4	118.317
H5	C3	H6	119.246	H7	C4	H8	109.362
H7	C4	H9	109.362	H8	C4	H9	107.211

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

using model chemistry: mPW1PW91/6-31G**

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	0.406
2	O	-0.449
3	C	-0.270
4	C	-0.475
5	H	0.165
6	H	0.144
7	H	0.169
8	H	0.154
9	H	0.154

	x	y	z	Total
	-1.335	-2.613	0.000	2.934
CHELPG
AIM
ESP

	x	y	z
x	5.837	0.286	0.000
y	0.286	5.623	0.000
z	0.000	0.000	3.124

<r²>	76.245
(<r²>)^1/2	8.732

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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