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	hartrees
Energy at 0K	-192.420697
Energy at 298.15K	-192.425291
HF Energy	-192.420697
Nuclear repulsion energy	111.766787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3153	4.30
2	A'	3183	3045	8.72
3	A'	3180	3042	1.18
4	A'	3061	2928	3.68
5	A'	1636	1565	62.46
6	A'	1497	1432	12.90
7	A'	1478	1414	27.10
8	A'	1412	1351	31.07
9	A'	1286	1230	55.63
10	A'	1073	1027	3.78
11	A'	934	894	3.62
12	A'	830	794	2.35
13	A'	523	500	14.32
14	A'	381	364	2.24
15	A"	3128	2993	10.77
16	A"	1502	1437	9.56
17	A"	1033	988	7.69
18	A"	741	708	32.21
19	A"	506	484	1.21
20	A"	368	352	0.04
21	A"	55	53	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.468	1.290	0.000
C3	-1.426	-0.056	0.000
C4	0.899	-1.077	0.000
H5	-2.075	0.814	0.000
H6	-1.872	-1.047	0.000
H7	1.943	-0.758	0.000
H8	0.712	-1.700	0.883
H9	0.712	-1.700	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2358	1.4404	1.5178	2.1795	2.2200	2.1432	2.1663	2.1663
O2	1.2358		2.3233	2.4056	2.5864	3.3068	2.5239	3.1269	3.1269
C3	1.4404	2.3233		2.5397	1.0851	1.0865	3.4419	2.8375	2.8375
C4	1.5178	2.4056	2.5397		3.5241	2.7720	1.0917	1.0967	1.0967
H5	2.1795	2.5864	1.0851	3.5241		1.8716	4.3145	3.8551	3.8551
H6	2.2200	3.3068	1.0865	2.7720	1.8716		3.8268	2.8077	2.8077
H7	2.1432	2.5239	3.4419	1.0917	4.3145	3.8268		1.7845	1.7845
H8	2.1663	3.1269	2.8375	1.0967	3.8551	2.8077	1.7845		1.7654
H9	2.1663	3.1269	2.8375	1.0967	3.8551	2.8077	1.7845	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.637	C1	C3	H6	122.313
C1	C4	H7	109.345	C1	C4	H8	110.874
C1	C4	H9	110.874	O2	C1	C3	120.295
O2	C1	C4	121.428	C3	C1	C4	118.277
H5	C3	H6	119.051	H7	C4	H8	109.258
H7	C4	H9	109.258	H8	C4	H9	107.188

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

using model chemistry: B3PW91/6-31G*

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	0.442
2	O	-0.445
3	C	-0.364
4	C	-0.605
5	H	0.203
6	H	0.183
7	H	0.206
8	H	0.190
9	H	0.190

	x	y	z	Total
	-1.356	-2.589	0.000	2.922
CHELPG
AIM
ESP

	x	y	z
x	5.853	0.286	0.000
y	0.286	5.609	0.000
z	0.000	0.000	3.085

<r²>	76.534
(<r²>)^1/2	8.748

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

using model chemistry: B3PW91/6-31G*

States and conformations

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